(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

C26H31N5O5 — CID 146366011

IUPAC(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
SMILESO=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)C1Nc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C26H31N5O5/c32-22(8-4-1-5-17-10-9-16-15-27-13-11-19(16)29-17)28-14-12-21(26(35)36)31-25(34)23-24(33)18-6-2-3-7-20(18)30-23/h2-3,6-7,9-10,21,23,27,30H,1,4-5,8,11-15H2,(H,28,32)(H,31,34)(H,35,36)/t21-,23?/m0/s1
InChIKeyBTBHHGBWSBPNJU-BBQAJUCSSA-N
MW493.56 g/mol
LogP1.19
Rot. Bonds11

About (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

(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 (PubChem CID 146366011) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146366011
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(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
SMILESO=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)C1Nc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C26H31N5O5/c32-22(8-4-1-5-17-10-9-16-15-27-13-11-19(16)29-17)28-14-12-21(26(35)36)31-25(34)23-24(33)18-6-2-3-7-20(18)30-23/h2-3,6-7,9-10,21,23,27,30H,1,4-5,8,11-15H2,(H,28,32)(H,31,34)(H,35,36)/t21-,23?/m0/s1
InChIKeyBTBHHGBWSBPNJU-BBQAJUCSSA-N
XLogP1.19
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163952589
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
(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
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-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661178
2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661180
2-(azetidine-3-carbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 166939098
2-[(3-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 162436083

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)C1Nc2ccccc2C1=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is BTBHHGBWSBPNJU-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H31N5O5/c32-22(8-4-1-5-17-10-9-16-15-27-13-11-19(16)29-17)28-14-12-21(26(35)36)31-25(34)23-24(33)18-6-2-3-7-20(18)30-23/h2-3,6-7,9-10,21,23,27,30H,1,4-5,8,11-15H2,(H,28,32)(H,31,34)(H,35,36)/t21-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.56 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146366011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).