(phenylmethyl) N-[4-[(2S,5R,8S,11S,14S,19S)-19-[[(2R)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-14-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,17,20-hexakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16-hexazacycloicos-8-yl]butyl]carbamate

Systemtic Name: (phenylmethyl) N-[4-[(2S,5R,8S,11S,14S,19S)-19-[[(2R)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-14-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,17,20-hexakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16-hexazacycloicos-8-yl]butyl]carbamate Openeye Name: benzyl N-[4-[(2S,5R,8S,11S,14S,19S)-19-[[(2R)-2-amino-3-(2-naphthyl)propanoyl]amino]-14-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-2-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-11-isopropyl-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-8-yl]butyl]carbamate CAS Name: N-[4-[(2S,5R,8S,11S,14S,19S)-14-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-oxomethyl]-19-[[(2R)-2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-2-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,17,20-hexaoxo-11-propan-2-yl-1,4,7,10,13,16-hexazacycloeicos-8-yl]butyl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[4-[(2S,5R,8S,11S,14S,19S)-14-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,17,20-hexaoxo-11-propan-2-yl-1,4,7,10,13,16-hexazacycloicos-8-yl]butyl]carbamate Traditional Name: N-[4-[(2S,5R,8S,11S,14S,19S)-19-[[(2R)-2-amino-3-(2-naphthyl)propanoyl]amino]-14-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-2-(4-hydroxybenzyl)-5-(1H-indol-3-ylmethyl)-11-isopropyl-3,6,9,12,17,20-hexaketo-1,4,7,10,13,16-hexazacycloeicos-8-yl]butyl]carbamic acid benzyl ester Formula: C63H76N12O13 MolecularWeight: 1209.35014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OCC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)N)C(=O)NC(C(C)O)C(=O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCNC(=O)OCC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)N)O

InChI

InChI=1S/C63H76N12O13/c1-35(2)53-62(86)73-51(61(85)75-54(36(3)76)55(65)79)33-68-52(78)31-50(70-56(80)45(64)28-39-20-23-40-15-7-8-16-41(40)27-39)60(84)71-48(29-37-21-24-43(77)25-22-37)58(82)72-49(30-42-32-67-46-18-10-9-17-44(42)46)59(83)69-47(57(81)74-53)19-11-12-26-66-63(87)88-34-38-13-5-4-6-14-38/h4-10,13-18,20-25,27,32,35-36,45,47-51,53-54,67,76-77H,11-12,19,26,28-31,33-34,64H2,1-3H3,(H2,65,79)(H,66,87)(H,68,78)(H,69,83)(H,70,80)(H,71,84)(H,72,82)(H,73,86)(H,74,81)(H,75,85)/t36-,45-,47+,48+,49-,50+,51+,53+,54+/m1/s1