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

C29H40N4O3 — CID 146208918

IUPAC(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H40N4O3/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)15-18-33-17-14-22(20-33)10-12-24-13-11-23-9-6-16-30-26(23)31-24/h3-5,7-8,11,13,22,25H,6,9-10,12,14-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t22-,25+/m1/s1
InChIKeyFHGAUWQBBUWZGW-RDGATRHJSA-N
MW492.66 g/mol
LogP3.92
Rot. Bonds11

About (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]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)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208918) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 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)ethyl]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)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208918
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C29H40N4O3/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)15-18-33-17-14-22(20-33)10-12-24-13-11-23-9-6-16-30-26(23)31-24/h3-5,7-8,11,13,22,25H,6,9-10,12,14-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t22-,25+/m1/s1
InChIKeyFHGAUWQBBUWZGW-RDGATRHJSA-N
XLogP3.92
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)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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Related Compounds

CID 10049569
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CID 22594251
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CID 118978102
CID 118978102
CID 10007574
CID 10007574
CID 145984499
CID 145984499
CID 9901104
CID 9901104
CID 10111539
CID 10111539
CID 18346107
CID 18346107
CID 21699778
CID 21699778
CID 21967988
CID 21967988
CID 21967996
CID 21967996
CID 44329959
CID 44329959

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)ethyl]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)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208918) is (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)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-[(2,2-dimethyl-3-phenylpropanoyl)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-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(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)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is FHGAUWQBBUWZGW-RDGATRHJSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-29(2,19-21-7-4-3-5-8-21)28(36)32-25(27(34)35)15-18-33-17-14-22(20-33)10-12-24-13-11-23-9-6-16-30-26(23)31-24/h3-5,7-8,11,13,22,25H,6,9-10,12,14-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)/t22-,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)ethyl]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)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 492.66 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).