2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C27H42N4O5 — CID 146483582

IUPAC2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOCCC(=O)N1CCC(C)C1C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C27H42N4O5/c1-19-14-17-31(23(32)15-18-36-2)24(19)26(33)30-22(27(34)35)11-7-5-3-4-6-10-21-13-12-20-9-8-16-28-25(20)29-21/h12-13,19,22,24H,3-11,14-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35)
InChIKeyQJVYDNANYCGHDE-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.17
Rot. Bonds14

About 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483582) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483582
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOCCC(=O)N1CCC(C)C1C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C27H42N4O5/c1-19-14-17-31(23(32)15-18-36-2)24(19)26(33)30-22(27(34)35)11-7-5-3-4-6-10-21-13-12-20-9-8-16-28-25(20)29-21/h12-13,19,22,24H,3-11,14-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35)
InChIKeyQJVYDNANYCGHDE-UHFFFAOYSA-N
XLogP3.17
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483547
ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 152591909
(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
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483434
(2S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-[(2,2,6,6-tetramethyloxane-4-carbonyl)amino]nonanoic acid
CID 146483428
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150655730

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483582) is 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COCCC(=O)N1CCC(C)C1C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.
What is the InChIKey of 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is QJVYDNANYCGHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-19-14-17-31(23(32)15-18-36-2)24(19)26(33)30-22(27(34)35)11-7-5-3-4-6-10-21-13-12-20-9-8-16-28-25(20)29-21/h12-13,19,22,24H,3-11,14-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35).
What are the key properties of 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 502.66 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).