(3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-[bis(azanyl)methylideneamino]propyl]-14,20-bis(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexakis(oxidanylidene)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

Systemtic Name: (3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-[bis(azanyl)methylideneamino]propyl]-14,20-bis(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexakis(oxidanylidene)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide Openeye Name: (3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-(3-guanidinopropyl)-14,20-bis(2-naphthylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide CAS Name: (3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamido-1-oxohexyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14,20-bis(2-naphthalenylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide IUPAC Name: (3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14,20-bis(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide Traditional Name: (3S,11S,14R,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-(3-guanidinopropyl)-2,5,13,16,19,22-hexaketo-14,20-bis(2-naphthylmethyl)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide Formula: C55H72N12O9 MolecularWeight: 1045.23518

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C1=O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CC6=CC=CC=C6C=C5)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C1=O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CC6=CC=CC=C6C=C5)C(=O)N)NC(=O)C

InChI

InChI=1S/C55H72N12O9/c1-3-4-17-41(61-33(2)68)49(71)66-45-32-47(69)59-25-10-9-18-40(48(56)70)62-51(73)43(30-34-21-23-36-13-5-7-15-38(36)28-34)64-50(72)42(19-11-26-60-55(57)58)63-52(74)44(65-53(75)46-20-12-27-67(46)54(45)76)31-35-22-24-37-14-6-8-16-39(37)29-35/h5-8,13-16,21-24,28-29,40-46H,3-4,9-12,17-20,25-27,30-32H2,1-2H3,(H2,56,70)(H,59,69)(H,61,68)(H,62,73)(H,63,74)(H,64,72)(H,65,75)(H,66,71)(H4,57,58,60)/t40-,41-,42-,43+,44+,45-,46-/m0/s1