(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C29H32N4O6 — CID 151748967

IUPAC(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N(CC(=O)N[C@@H](CC=O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C29H32N4O6/c1-29(2,3)25(32-26(36)24-21-12-8-7-11-20(21)13-15-30-24)27(37)33(17-19-9-5-4-6-10-19)18-23(35)31-22(14-16-34)28(38)39/h4-13,15-16,22,25H,14,17-18H2,1-3H3,(H,31,35)(H,32,36)(H,38,39)/t22-,25+/m0/s1
InChIKeyROCSYNWYFULQKF-WIOPSUGQSA-N
MW532.60 g/mol
LogP2.57
Rot. Bonds11

About (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 151748967) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID151748967
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N(CC(=O)N[C@@H](CC=O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C29H32N4O6/c1-29(2,3)25(32-26(36)24-21-12-8-7-11-20(21)13-15-30-24)27(37)33(17-19-9-5-4-6-10-19)18-23(35)31-22(14-16-34)28(38)39/h4-13,15-16,22,25H,14,17-18H2,1-3H3,(H,31,35)(H,32,36)(H,38,39)/t22-,25+/m0/s1
InChIKeyROCSYNWYFULQKF-WIOPSUGQSA-N
XLogP2.57
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87967124
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467
2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid
CID 142841125
2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 67641384
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 87180319
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
N-(1-amino-4-methylpentan-2-yl)isoquinoline-1-carboxamide;dihydrochloride
CID 119586830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 151748967) is (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N(CC(=O)N[C@@H](CC=O)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is ROCSYNWYFULQKF-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-29(2,3)25(32-26(36)24-21-12-8-7-11-20(21)13-15-30-24)27(37)33(17-19-9-5-4-6-10-19)18-23(35)31-22(14-16-34)28(38)39/h4-13,15-16,22,25H,14,17-18H2,1-3H3,(H,31,35)(H,32,36)(H,38,39)/t22-,25+/m0/s1.
What are the key properties of (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 151748967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).