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

C27H31BrN4O4 — CID 163499566

IUPAC(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
SMILESO=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C27H31BrN4O4/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,1-2,4,6-8,10,12,15-16H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyVLBSJGRVOPNVOJ-QFIPXVFZSA-N
MW555.47 g/mol
LogP4.31
Rot. Bonds11

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

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163499566) has the molecular formula C27H31BrN4O4 and a molecular weight of 555.47 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
PubChem CID163499566
Molecular FormulaC27H31BrN4O4
Molecular Weight555.47 g/mol
Exact Mass554.15
IUPAC Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
SMILESO=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C27H31BrN4O4/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,1-2,4,6-8,10,12,15-16H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyVLBSJGRVOPNVOJ-QFIPXVFZSA-N
XLogP4.31
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163952589
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
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-[(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
(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
(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 157333777
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-[[(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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (CID 163499566) is (2S)-2-[(3-bromo-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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
The InChIKey is VLBSJGRVOPNVOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31BrN4O4/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,1-2,4,6-8,10,12,15-16H2,(H,29,33)(H,32,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?
(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 555.47 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163499566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).