(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid

C31H36N6O6 — CID 23376890

IUPAC(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
SMILES[H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)CCc2c[nH]c3ccccc23)C(C)C)=NO1
InChIInChI=1S/C31H36N6O6/c1-19(2)29(36-27(39)13-12-21-17-33-23-11-7-6-10-22(21)23)25-16-31(43-37-25,15-20-8-4-3-5-9-20)30(42)35-24(14-28(40)41)26(38)18-34-32/h3-11,17,19,24,29,32-33H,12-16,18H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)/b34-32+/t24-,29?,31?/m0/s1
InChIKeySBXHRAGKVOVKGB-FQQVUHBRSA-N
MW588.67 g/mol
LogP3.56
Rot. Bonds15

About (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid

(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid (PubChem CID 23376890) has the molecular formula C31H36N6O6 and a molecular weight of 588.67 g/mol. Its IUPAC name is (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
PubChem CID23376890
Molecular FormulaC31H36N6O6
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
SMILES[H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)CCc2c[nH]c3ccccc23)C(C)C)=NO1
InChIInChI=1S/C31H36N6O6/c1-19(2)29(36-27(39)13-12-21-17-33-23-11-7-6-10-22(21)23)25-16-31(43-37-25,15-20-8-4-3-5-9-20)30(42)35-24(14-28(40)41)26(38)18-34-32/h3-11,17,19,24,29,32-33H,12-16,18H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)/b34-32+/t24-,29?,31?/m0/s1
InChIKeySBXHRAGKVOVKGB-FQQVUHBRSA-N
XLogP3.56
TPSA186.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid with MolForge

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 26193141
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 26193142
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724231
N-[(1R)-1-(furan-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 41273168
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
3-(1H-indol-3-yl)-N-[(2S)-pent-4-en-2-yl]propanamide
CID 97086843
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
3-(1H-indol-3-yl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 35220767
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
N-(4-ethylsulfanylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115662191

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid (CID 23376890) is (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid is [H]/N=N/CC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC(C(NC(=O)CCc2c[nH]c3ccccc23)C(C)C)=NO1.
What is the InChIKey of (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
The InChIKey is SBXHRAGKVOVKGB-FQQVUHBRSA-N. The full InChI is InChI=1S/C31H36N6O6/c1-19(2)29(36-27(39)13-12-21-17-33-23-11-7-6-10-22(21)23)25-16-31(43-37-25,15-20-8-4-3-5-9-20)30(42)35-24(14-28(40)41)26(38)18-34-32/h3-11,17,19,24,29,32-33H,12-16,18H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)/b34-32+/t24-,29?,31?/m0/s1.
What are the key properties of (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid?
(3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid has a molecular weight of 588.67 g/mol, XLogP of 3.56, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-benzyl-3-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid is sourced from PubChem (CID 23376890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).