3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane

C23H39N3O3 — CID 153402679

IUPAC3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
SMILESCC.CC(C)(C)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C21H33N3O3.C2H6/c1-21(2,3)17(20(26)27)12-14-22-18(25)9-5-4-8-16-11-10-15-7-6-13-23-19(15)24-16;1-2/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,25)(H,23,24)(H,26,27);1-2H3
InChIKeyAWFAAPNHYSQPML-UHFFFAOYSA-N
MW405.58 g/mol
LogP4.43
Rot. Bonds9

About 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane

3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane (PubChem CID 153402679) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
PubChem CID153402679
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
SMILESCC.CC(C)(C)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C21H33N3O3.C2H6/c1-21(2,3)17(20(26)27)12-14-22-18(25)9-5-4-8-16-11-10-15-7-6-13-23-19(15)24-16;1-2/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,25)(H,23,24)(H,26,27);1-2H3
InChIKeyAWFAAPNHYSQPML-UHFFFAOYSA-N
XLogP4.43
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661178
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
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-[(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-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
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone
CID 166471639

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane?
The IUPAC name of 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane (CID 153402679) is 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane.
What is the SMILES notation for 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane?
The canonical SMILES for 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane is CC.CC(C)(C)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane?
The InChIKey is AWFAAPNHYSQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.C2H6/c1-21(2,3)17(20(26)27)12-14-22-18(25)9-5-4-8-16-11-10-15-7-6-13-23-19(15)24-16;1-2/h10-11,17H,4-9,12-14H2,1-3H3,(H,22,25)(H,23,24)(H,26,27);1-2H3.
What are the key properties of 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane?
3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane has a molecular weight of 405.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane is sourced from PubChem (CID 153402679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).