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

C29H43N5O4 — CID 146209108

IUPAC(2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCCN1C(=O)C1CCC1
InChIInChI=1S/C29H43N5O4/c35-27(25-8-1-2-16-34(25)28(36)22-5-3-6-22)32-24(29(37)38)14-18-33-17-13-20(19-33)9-11-23-12-10-21-7-4-15-30-26(21)31-23/h10,12,20,22,24-25H,1-9,11,13-19H2,(H,30,31)(H,32,35)(H,37,38)/t20-,24+,25+/m1/s1
InChIKeyPMBXHZQLXYPYCP-YNJKOYDBSA-N
MW525.69 g/mol
LogP2.83
Rot. Bonds10

About (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-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 146209108) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146209108
Molecular FormulaC29H43N5O4
Molecular Weight525.69 g/mol
Exact Mass525.33
IUPAC Name(2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCCN1C(=O)C1CCC1
InChIInChI=1S/C29H43N5O4/c35-27(25-8-1-2-16-34(25)28(36)22-5-3-6-22)32-24(29(37)38)14-18-33-17-13-20(19-33)9-11-23-12-10-21-7-4-15-30-26(21)31-23/h10,12,20,22,24-25H,1-9,11,13-19H2,(H,30,31)(H,32,35)(H,37,38)/t20-,24+,25+/m1/s1
InChIKeyPMBXHZQLXYPYCP-YNJKOYDBSA-N
XLogP2.83
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146209108) is (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCCN1C(=O)C1CCC1.
What is the InChIKey of (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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 PMBXHZQLXYPYCP-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H43N5O4/c35-27(25-8-1-2-16-34(25)28(36)22-5-3-6-22)32-24(29(37)38)14-18-33-17-13-20(19-33)9-11-23-12-10-21-7-4-15-30-26(21)31-23/h10,12,20,22,24-25H,1-9,11,13-19H2,(H,30,31)(H,32,35)(H,37,38)/t20-,24+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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-(cyclobutanecarbonyl)piperidine-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 525.69 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(cyclobutanecarbonyl)piperidine-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 146209108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).