N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide

C67H88N16O8 — CID 153045933

IUPACN-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide
SMILESC[C@@H](CC(=O)[C@@H](C)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3cc4ccc(-c5ccc6nc(-c7ccc(OCCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O
InChIInChI=1S/C67H88N16O8/c1-44(37-60(84)46(3)72-63(87)16-9-8-11-29-71-78-69)65(88)73-47(4)61(85)38-45(2)67(90)82(43-62(68)86)33-13-34-83-42-54(77-79-83)15-10-12-32-81(7)35-30-70-66(89)50-19-17-48(18-20-50)57-41-53-22-21-51(39-58(53)74-57)52-25-28-56-59(40-52)76-64(75-56)49-23-26-55(27-24-49)91-36-14-31-80(5)6/h17-28,39-42,44-47,74H,8-16,29-38,43H2,1-7H3,(H2,68,86)(H,70,89)(H,72,87)(H,73,88)(H,75,76)/t44-,45-,46+,47+/m0/s1
InChIKeyVGPKUWJNURRKMO-YODRRRGSSA-N
MW1245.54 g/mol
LogP8.43
Rot. Bonds39

About N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide

N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide (PubChem CID 153045933) has the molecular formula C67H88N16O8 and a molecular weight of 1245.54 g/mol. Its IUPAC name is N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide
PubChem CID153045933
Molecular FormulaC67H88N16O8
Molecular Weight1245.54 g/mol
Exact Mass1244.70
IUPAC NameN-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide
SMILESC[C@@H](CC(=O)[C@@H](C)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3cc4ccc(-c5ccc6nc(-c7ccc(OCCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O
InChIInChI=1S/C67H88N16O8/c1-44(37-60(84)46(3)72-63(87)16-9-8-11-29-71-78-69)65(88)73-47(4)61(85)38-45(2)67(90)82(43-62(68)86)33-13-34-83-42-54(77-79-83)15-10-12-32-81(7)35-30-70-66(89)50-19-17-48(18-20-50)57-41-53-22-21-51(39-58(53)74-57)52-25-28-56-59(40-52)76-64(75-56)49-23-26-55(27-24-49)91-36-14-31-80(5)6/h17-28,39-42,44-47,74H,8-16,29-38,43H2,1-7H3,(H2,68,86)(H,70,89)(H,72,87)(H,73,88)(H,75,76)/t44-,45-,46+,47+/m0/s1
InChIKeyVGPKUWJNURRKMO-YODRRRGSSA-N
XLogP8.43
TPSA324.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.54
LogP ≤ 58.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide with MolForge

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Related Compounds

Velpatasvir
CID 67683363
N-[(1R)-1-[5-[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 66788278
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
2-Desmethyl-3-methylvelpatasvir
CID 86688348
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
CID 10057033
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 11147505
butanoyl-His-D-Tyr(Et)-Arg-Trp-Gly-NH2
CID 71456236
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
N-[(1S)-1-(2-acetamido-1H-imidazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 490864
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(5H-tetrazol-5-yl)-1H-indol-3-yl]propanoic acid
CID 44384524
(S)-3-(5-Acetylamino-1H-indol-3-yl)-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-propionic acid
CID 44385644

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide?
The IUPAC name of N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide (CID 153045933) is N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide.
What is the SMILES notation for N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide?
The canonical SMILES for N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide is C[C@@H](CC(=O)[C@@H](C)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3cc4ccc(-c5ccc6nc(-c7ccc(OCCCN(C)C)cc7)[nH]c6c5)cc4[nH]3)cc2)nn1)CC(N)=O.
What is the InChIKey of N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide?
The InChIKey is VGPKUWJNURRKMO-YODRRRGSSA-N. The full InChI is InChI=1S/C67H88N16O8/c1-44(37-60(84)46(3)72-63(87)16-9-8-11-29-71-78-69)65(88)73-47(4)61(85)38-45(2)67(90)82(43-62(68)86)33-13-34-83-42-54(77-79-83)15-10-12-32-81(7)35-30-70-66(89)50-19-17-48(18-20-50)57-41-53-22-21-51(39-58(53)74-57)52-25-28-56-59(40-52)76-64(75-56)49-23-26-55(27-24-49)91-36-14-31-80(5)6/h17-28,39-42,44-47,74H,8-16,29-38,43H2,1-7H3,(H2,68,86)(H,70,89)(H,72,87)(H,73,88)(H,75,76)/t44-,45-,46+,47+/m0/s1.
What are the key properties of N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide?
N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide has a molecular weight of 1245.54 g/mol, XLogP of 8.43, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-[3-[(2-amino-2-oxoethyl)-[(2S,5R)-5-[[(2S,5R)-5-(6-azidohexanoylamino)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-indol-2-yl]benzamide is sourced from PubChem (CID 153045933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).