benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate

C79H90N6O17 — CID 58239477

IUPACbenzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
SMILESCOc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)c4cc(C)ccc4OC)ccc3OC)ccc2OC)cc1C(C)=O
InChIInChI=1S/C79H90N6O17/c1-52-31-35-71(97-4)61(42-52)74(90)83-64(28-16-19-39-80-77(93)100-49-54-22-10-7-11-23-54)68(88)47-58-33-37-73(99-6)63(44-58)76(92)85-66(30-18-21-41-82-79(95)102-51-56-26-14-9-15-27-56)69(89)48-59-34-38-72(98-5)62(45-59)75(91)84-65(67(87)46-57-32-36-70(96-3)60(43-57)53(2)86)29-17-20-40-81-78(94)101-50-55-24-12-8-13-25-55/h7-15,22-27,31-38,42-45,64-66H,16-21,28-30,39-41,46-51H2,1-6H3,(H,80,93)(H,81,94)(H,82,95)(H,83,90)(H,84,91)(H,85,92)/t64-,65-,66-/m0/s1
InChIKeyKDZYIMIOFNHAOG-MHKGRQNNSA-N
MW1395.61 g/mol
LogP11.25
Rot. Bonds41

About benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate

benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate (PubChem CID 58239477) has the molecular formula C79H90N6O17 and a molecular weight of 1395.61 g/mol. Its IUPAC name is benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
PubChem CID58239477
Molecular FormulaC79H90N6O17
Molecular Weight1395.61 g/mol
Exact Mass1394.64
IUPAC Namebenzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
SMILESCOc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)c4cc(C)ccc4OC)ccc3OC)ccc2OC)cc1C(C)=O
InChIInChI=1S/C79H90N6O17/c1-52-31-35-71(97-4)61(42-52)74(90)83-64(28-16-19-39-80-77(93)100-49-54-22-10-7-11-23-54)68(88)47-58-33-37-73(99-6)63(44-58)76(92)85-66(30-18-21-41-82-79(95)102-51-56-26-14-9-15-27-56)69(89)48-59-34-38-72(98-5)62(45-59)75(91)84-65(67(87)46-57-32-36-70(96-3)60(43-57)53(2)86)29-17-20-40-81-78(94)101-50-55-24-12-8-13-25-55/h7-15,22-27,31-38,42-45,64-66H,16-21,28-30,39-41,46-51H2,1-6H3,(H,80,93)(H,81,94)(H,82,95)(H,83,90)(H,84,91)(H,85,92)/t64-,65-,66-/m0/s1
InChIKeyKDZYIMIOFNHAOG-MHKGRQNNSA-N
XLogP11.25
TPSA307.49 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001395.61
LogP ≤ 511.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate;tris(benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate)
CID 161017693
2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
CID 58239469
benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 123853664
N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-acetamido-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzamide
CID 58359714
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487
benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
CID 139502517
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The IUPAC name of benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate (CID 58239477) is benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate is COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)c4cc(C)ccc4OC)ccc3OC)ccc2OC)cc1C(C)=O.
What is the InChIKey of benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The InChIKey is KDZYIMIOFNHAOG-MHKGRQNNSA-N. The full InChI is InChI=1S/C79H90N6O17/c1-52-31-35-71(97-4)61(42-52)74(90)83-64(28-16-19-39-80-77(93)100-49-54-22-10-7-11-23-54)68(88)47-58-33-37-73(99-6)63(44-58)76(92)85-66(30-18-21-41-82-79(95)102-51-56-26-14-9-15-27-56)69(89)48-59-34-38-72(98-5)62(45-59)75(91)84-65(67(87)46-57-32-36-70(96-3)60(43-57)53(2)86)29-17-20-40-81-78(94)101-50-55-24-12-8-13-25-55/h7-15,22-27,31-38,42-45,64-66H,16-21,28-30,39-41,46-51H2,1-6H3,(H,80,93)(H,81,94)(H,82,95)(H,83,90)(H,84,91)(H,85,92)/t64-,65-,66-/m0/s1.
What are the key properties of benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate has a molecular weight of 1395.61 g/mol, XLogP of 11.25, 41 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate is sourced from PubChem (CID 58239477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).