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

C29H45N5O4 — CID 146208922

IUPAC(2S)-2-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CCN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1
InChIInChI=1S/C29H45N5O4/c1-2-3-8-26(35)34-16-5-7-23(20-34)28(36)32-25(29(37)38)14-18-33-17-13-21(19-33)9-11-24-12-10-22-6-4-15-30-27(22)31-24/h10,12,21,23,25H,2-9,11,13-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,23-,25+/m1/s1
InChIKeyMSAVZZBMRWHCSK-PFATUAPWSA-N
MW527.71 g/mol
LogP3.08
Rot. Bonds12

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

(2S)-2-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208922) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-pentanoylpiperidine-3-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-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208922
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name(2S)-2-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H](CCN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1
InChIInChI=1S/C29H45N5O4/c1-2-3-8-26(35)34-16-5-7-23(20-34)28(36)32-25(29(37)38)14-18-33-17-13-21(19-33)9-11-24-12-10-22-6-4-15-30-27(22)31-24/h10,12,21,23,25H,2-9,11,13-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,23-,25+/m1/s1
InChIKeyMSAVZZBMRWHCSK-PFATUAPWSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3R)-1-pentanoylpiperidine-3-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-[[(3R)-1-pentanoylpiperidine-3-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-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208922) is (2S)-2-[[(3R)-1-pentanoylpiperidine-3-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-[[(3R)-1-pentanoylpiperidine-3-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-[[(3R)-1-pentanoylpiperidine-3-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)N1CCC[C@@H](C(=O)N[C@@H](CCN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[(3R)-1-pentanoylpiperidine-3-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 MSAVZZBMRWHCSK-PFATUAPWSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-2-3-8-26(35)34-16-5-7-23(20-34)28(36)32-25(29(37)38)14-18-33-17-13-21(19-33)9-11-24-12-10-22-6-4-15-30-27(22)31-24/h10,12,21,23,25H,2-9,11,13-20H2,1H3,(H,30,31)(H,32,36)(H,37,38)/t21-,23-,25+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1-pentanoylpiperidine-3-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[(3R)-1-pentanoylpiperidine-3-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 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-pentanoylpiperidine-3-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 146208922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).