(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid

C29H40N4O4 — CID 146208963

IUPAC(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H40N4O4/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)13-17-33-16-12-24(20-33)37-18-14-23-11-10-22-9-6-15-30-26(22)31-23/h3-5,7-8,10-11,24-25H,6,9,12-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t24-,25+/m1/s1
InChIKeyIWCDGPPHLAIWQW-RPBOFIJWSA-N
MW508.66 g/mol
LogP3.30
Rot. Bonds12

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

(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208963) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
PubChem CID146208963
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H40N4O4/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)13-17-33-16-12-24(20-33)37-18-14-23-11-10-22-9-6-15-30-26(22)31-23/h3-5,7-8,10-11,24-25H,6,9,12-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t24-,25+/m1/s1
InChIKeyIWCDGPPHLAIWQW-RPBOFIJWSA-N
XLogP3.30
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid (CID 146208963) is (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid is CC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?
The InChIKey is IWCDGPPHLAIWQW-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)13-17-33-16-12-24(20-33)37-18-14-23-11-10-22-9-6-15-30-26(22)31-23/h3-5,7-8,10-11,24-25H,6,9,12-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t24-,25+/m1/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid has a molecular weight of 508.66 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).