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

C24H29N3O3 — CID 162677205

IUPAC(3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c28-22(29)15-21(18-5-2-1-3-6-18)24(30)27-14-12-17(16-27)8-10-20-11-9-19-7-4-13-25-23(19)26-20/h1-3,5-6,9,11,17,21H,4,7-8,10,12-16H2,(H,25,26)(H,28,29)/t17-,21+/m1/s1
InChIKeyFRVXYRMGRBRKHN-UTKZUKDTSA-N
MW407.51 g/mol
LogP3.48
Rot. Bonds7

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

(3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162677205) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162677205
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c28-22(29)15-21(18-5-2-1-3-6-18)24(30)27-14-12-17(16-27)8-10-20-11-9-19-7-4-13-25-23(19)26-20/h1-3,5-6,9,11,17,21H,4,7-8,10,12-16H2,(H,25,26)(H,28,29)/t17-,21+/m1/s1
InChIKeyFRVXYRMGRBRKHN-UTKZUKDTSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-oxo-3-phenyl-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 (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162677205) is (3S)-4-oxo-3-phenyl-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 (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-phenyl-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[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1.
What is the InChIKey of (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is FRVXYRMGRBRKHN-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-22(29)15-21(18-5-2-1-3-6-18)24(30)27-14-12-17(16-27)8-10-20-11-9-19-7-4-13-25-23(19)26-20/h1-3,5-6,9,11,17,21H,4,7-8,10,12-16H2,(H,25,26)(H,28,29)/t17-,21+/m1/s1.
What are the key properties of (3S)-4-oxo-3-phenyl-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-4-oxo-3-phenyl-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 407.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-phenyl-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 162677205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).