(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H45N5O4 — CID 146208950

IUPAC(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCCCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H45N5O4/c1-2-3-9-26(35)34-17-5-4-8-25(34)28(36)32-24(29(37)38)15-19-33-18-14-21(20-33)10-12-23-13-11-22-7-6-16-30-27(22)31-23/h11,13,21,24-25H,2-10,12,14-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,24+,25+/m1/s1
InChIKeyOXUYHLIMANAPRD-ZODMCCGTSA-N
MW527.71 g/mol
LogP3.22
Rot. Bonds12

About (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208950) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208950
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCCCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H45N5O4/c1-2-3-9-26(35)34-17-5-4-8-25(34)28(36)32-24(29(37)38)15-19-33-18-14-21(20-33)10-12-23-13-11-22-7-6-16-30-27(22)31-23/h11,13,21,24-25H,2-10,12,14-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,24+,25+/m1/s1
InChIKeyOXUYHLIMANAPRD-ZODMCCGTSA-N
XLogP3.22
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208950) is (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CCCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is OXUYHLIMANAPRD-ZODMCCGTSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-2-3-9-26(35)34-17-5-4-8-25(34)28(36)32-24(29(37)38)15-19-33-18-14-21(20-33)10-12-23-13-11-22-7-6-16-30-27(22)31-23/h11,13,21,24-25H,2-10,12,14-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,24+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 527.71 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-pentanoylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).