2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid

C26H34N4O4 — CID 146661178

IUPAC2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
SMILESCc1ccc(CC(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cc1
InChIInChI=1S/C26H34N4O4/c1-18-8-10-19(11-9-18)17-24(32)30-22(26(33)34)14-16-27-23(31)7-3-2-6-21-13-12-20-5-4-15-28-25(20)29-21/h8-13,22H,2-7,14-17H2,1H3,(H,27,31)(H,28,29)(H,30,32)(H,33,34)
InChIKeyYSSHEHPAKBEWOO-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.78
Rot. Bonds12

About 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid

2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 146661178) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
PubChem CID146661178
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
SMILESCc1ccc(CC(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cc1
InChIInChI=1S/C26H34N4O4/c1-18-8-10-19(11-9-18)17-24(32)30-22(26(33)34)14-16-27-23(31)7-3-2-6-21-13-12-20-5-4-15-28-25(20)29-21/h8-13,22H,2-7,14-17H2,1H3,(H,27,31)(H,28,29)(H,30,32)(H,33,34)
InChIKeyYSSHEHPAKBEWOO-UHFFFAOYSA-N
XLogP2.78
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
2-[(4-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661518
2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661180
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-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672
3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
CID 153402679
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-(azetidine-3-carbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 166939098
2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 170138233
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid
CID 167304067
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 146661178) is 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid is Cc1ccc(CC(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?
The InChIKey is YSSHEHPAKBEWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-18-8-10-19(11-9-18)17-24(32)30-22(26(33)34)14-16-27-23(31)7-3-2-6-21-13-12-20-5-4-15-28-25(20)29-21/h8-13,22H,2-7,14-17H2,1H3,(H,27,31)(H,28,29)(H,30,32)(H,33,34).
What are the key properties of 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid?
2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 466.58 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 146661178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).