(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C31H35N5O4 — CID 59951672

IUPAC(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1
InChIInChI=1S/C31H35N5O4/c37-28(35-27(18-29(38)39)24-9-4-14-32-19-24)20-36-26(16-21-6-2-1-3-7-21)17-23(31(36)40)11-13-25-12-10-22-8-5-15-33-30(22)34-25/h1-4,6-7,9-10,12,14,19,23,26-27H,5,8,11,13,15-18,20H2,(H,33,34)(H,35,37)(H,38,39)/t23-,26+,27-/m0/s1
InChIKeyPSPAJXNZQGAPQS-RNJDCESWSA-N
MW541.65 g/mol
LogP3.56
Rot. Bonds11

About (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 59951672) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID59951672
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1
InChIInChI=1S/C31H35N5O4/c37-28(35-27(18-29(38)39)24-9-4-14-32-19-24)20-36-26(16-21-6-2-1-3-7-21)17-23(31(36)40)11-13-25-12-10-22-8-5-15-33-30(22)34-25/h1-4,6-7,9-10,12,14,19,23,26-27H,5,8,11,13,15-18,20H2,(H,33,34)(H,35,37)(H,38,39)/t23-,26+,27-/m0/s1
InChIKeyPSPAJXNZQGAPQS-RNJDCESWSA-N
XLogP3.56
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 59951672) is (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1.
What is the InChIKey of (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is PSPAJXNZQGAPQS-RNJDCESWSA-N. The full InChI is InChI=1S/C31H35N5O4/c37-28(35-27(18-29(38)39)24-9-4-14-32-19-24)20-36-26(16-21-6-2-1-3-7-21)17-23(31(36)40)11-13-25-12-10-22-8-5-15-33-30(22)34-25/h1-4,6-7,9-10,12,14,19,23,26-27H,5,8,11,13,15-18,20H2,(H,33,34)(H,35,37)(H,38,39)/t23-,26+,27-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 541.65 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 59951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).