(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

C27H31N3O6 — CID 89135358

IUPAC(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C27H31N3O6/c1-2-22(29-24(32)13-12-18-8-4-3-5-9-18)27(36)30-16-20-11-7-6-10-19(20)14-23(30)26(35)28-21(17-31)15-25(33)34/h3-11,17,21-23H,2,12-16H2,1H3,(H,28,35)(H,29,32)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyYGLXESFSEIUFCS-VABKMULXSA-N
MW493.56 g/mol
LogP1.63
Rot. Bonds11

About (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 89135358) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID89135358
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C27H31N3O6/c1-2-22(29-24(32)13-12-18-8-4-3-5-9-18)27(36)30-16-20-11-7-6-10-19(20)14-23(30)26(35)28-21(17-31)15-25(33)34/h3-11,17,21-23H,2,12-16H2,1H3,(H,28,35)(H,29,32)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyYGLXESFSEIUFCS-VABKMULXSA-N
XLogP1.63
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
CID 59043771
2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
(2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845012
[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
CID 68712771
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10328459
methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
CID 157333807
(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947612
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 57179706

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (CID 89135358) is (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is CC[C@H](NC(=O)CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is YGLXESFSEIUFCS-VABKMULXSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-2-22(29-24(32)13-12-18-8-4-3-5-9-18)27(36)30-16-20-11-7-6-10-19(20)14-23(30)26(35)28-21(17-31)15-25(33)34/h3-11,17,21-23H,2,12-16H2,1H3,(H,28,35)(H,29,32)(H,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
(3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 493.56 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(3S)-2-[(2S)-2-(3-phenylpropanoylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 89135358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).