(4R,7S,10S,13S,19S,22S,31S,34R)-34-azanyl-7-(4-azanylbutyl)-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-10-[3-[bis(azanyl)methylideneamino]propyl]-13-methyl-19-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-22,31-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide

Systemtic Name: (4R,7S,10S,13S,19S,22S,31S,34R)-34-azanyl-7-(4-azanylbutyl)-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-10-[3-[bis(azanyl)methylideneamino]propyl]-13-methyl-19-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-22,31-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide Openeye Name: (4R,7S,10S,13S,19S,22S,31S,34R)-34-amino-7-(4-aminobutyl)-N-[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]-22,31-dibenzyl-10-(3-guanidinopropyl)-19-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide CAS Name: (4R,7S,10S,13S,19S,22S,31S,34R)-34-amino-7-(4-aminobutyl)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-19-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-22,31-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide IUPAC Name: (4R,7S,10S,13S,19S,22S,31S,34R)-34-amino-7-(4-aminobutyl)-22,31-dibenzyl-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-19-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide Traditional Name: (4R,7S,10S,13S,19S,22S,31S,34R)-34-amino-7-(4-aminobutyl)-N-[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methyl-ethyl]-22,31-dibenzyl-10-(3-guanidinopropyl)-19-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24,27,30,33-decaketo-13-methyl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide Formula: C64H103N23O15S2 MolecularWeight: 1498.77772

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)O)CC2=CC=CC=C2)CC3=CC=CC=C3)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)CCCCN)CCCN=C(N)N

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)[C@@H](C)O)CC2=CC=CC=C2)CC3=CC=CC=C3)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)CCCCN)CCCN=C(N)N

InChI

InChI=1S/C64H103N23O15S2/c1-35-53(93)82-44(23-15-27-74-64(71)72)58(98)84-42(21-11-13-25-66)59(99)86-47(61(101)79-36(2)54(94)83-43(22-14-26-73-63(69)70)57(97)81-41(52(68)92)20-10-12-24-65)34-104-103-33-40(67)55(95)85-45(28-38-16-6-4-7-17-38)56(96)76-30-48(89)75-31-50(91)80-46(29-39-18-8-5-9-19-39)60(100)87-51(37(3)88)62(102)77-32-49(90)78-35/h4-9,16-19,35-37,40-47,51,88H,10-15,20-34,65-67H2,1-3H3,(H2,68,92)(H,75,89)(H,76,96)(H,77,102)(H,78,90)(H,79,101)(H,80,91)(H,81,97)(H,82,93)(H,83,94)(H,84,98)(H,85,95)(H,86,99)(H,87,100)(H4,69,70,73)(H4,71,72,74)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1