[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid

C43H48N4O8 — CID 129017731

IUPAC[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCC[C@H](NC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C43H48N4O8/c1-54-38-22-20-32(26-39(38)55-2)37(48)21-23-40(49)47-28-33-18-10-9-17-31(33)25-36(47)42(51)44-24-12-11-19-35(46-43(52)53)41(50)45-27-34(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,13-18,20,22,26,34-36,46H,11-12,19,21,23-25,27-28H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)/t35-,36-/m0/s1
InChIKeyMWGKDOVHOVXAIW-ZPGRZCPFSA-N
MW748.88 g/mol
LogP5.49
Rot. Bonds18

About [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid

[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid (PubChem CID 129017731) has the molecular formula C43H48N4O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
PubChem CID129017731
Molecular FormulaC43H48N4O8
Molecular Weight748.88 g/mol
Exact Mass748.35
IUPAC Name[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCC[C@H](NC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C43H48N4O8/c1-54-38-22-20-32(26-39(38)55-2)37(48)21-23-40(49)47-28-33-18-10-9-17-31(33)25-36(47)42(51)44-24-12-11-19-35(46-43(52)53)41(50)45-27-34(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,13-18,20,22,26,34-36,46H,11-12,19,21,23-25,27-28H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)/t35-,36-/m0/s1
InChIKeyMWGKDOVHOVXAIW-ZPGRZCPFSA-N
XLogP5.49
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid with MolForge

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Related Compounds

[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
CID 129017732
[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129032347
[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129017801
[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid
CID 129017757
[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129017780
(3S)-N-[(2R)-6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127030694
N-[6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 78073948
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
CID 127030992
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966338
(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312051
(3S)-N-[(2S)-6-amino-1-(3-fluoroanilino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311554
(3S)-N-[(2S)-4-amino-1-(4-chloro-3,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311602

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid (CID 129017731) is [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid is COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCC[C@H](NC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?
The InChIKey is MWGKDOVHOVXAIW-ZPGRZCPFSA-N. The full InChI is InChI=1S/C43H48N4O8/c1-54-38-22-20-32(26-39(38)55-2)37(48)21-23-40(49)47-28-33-18-10-9-17-31(33)25-36(47)42(51)44-24-12-11-19-35(46-43(52)53)41(50)45-27-34(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,13-18,20,22,26,34-36,46H,11-12,19,21,23-25,27-28H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)/t35-,36-/m0/s1.
What are the key properties of [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?
[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid has a molecular weight of 748.88 g/mol, XLogP of 5.49, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 129017731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).