(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

C27H33N5O4 — CID 163952589

IUPAC(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
SMILESNc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H33N5O4/c28-24-19-9-3-5-11-21(19)31-25(24)26(34)32-22(27(35)36)15-16-29-23(33)12-6-2-8-18-14-13-17-7-1-4-10-20(17)30-18/h3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyBRNOOABVVMFBCG-QFIPXVFZSA-N
MW491.59 g/mol
LogP3.13
Rot. Bonds11

About (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163952589) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
PubChem CID163952589
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
SMILESNc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H33N5O4/c28-24-19-9-3-5-11-21(19)31-25(24)26(34)32-22(27(35)36)15-16-29-23(33)12-6-2-8-18-14-13-17-7-1-4-10-20(17)30-18/h3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyBRNOOABVVMFBCG-QFIPXVFZSA-N
XLogP3.13
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163499566
2-[(4-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661518
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)
CID 163605931
(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146366011
2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661180
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661178
2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 163931956
2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 167020239
2-[(3-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672
2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 149465295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (CID 163952589) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is Nc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The InChIKey is BRNOOABVVMFBCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N5O4/c28-24-19-9-3-5-11-21(19)31-25(24)26(34)32-22(27(35)36)15-16-29-23(33)12-6-2-8-18-14-13-17-7-1-4-10-20(17)30-18/h3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 3.13, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163952589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).