(3S)-3-[[2-[(3R)-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

C24H29N5O4 — CID 11744536

IUPAC(3S)-3-[[2-[(3R)-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)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/s1
InChIKeyVJTDBRLHPYYFBZ-XLIONFOSSA-N
MW451.53 g/mol
LogP1.95
Rot. Bonds9

About (3S)-3-[[2-[(3R)-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-[(3R)-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 11744536) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is (3S)-3-[[2-[(3R)-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-[(3R)-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 CID11744536
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name(3S)-3-[[2-[(3R)-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)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/s1
InChIKeyVJTDBRLHPYYFBZ-XLIONFOSSA-N
XLogP1.95
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[(3R)-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-[(3R)-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-[(3R)-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 11744536) is (3S)-3-[[2-[(3R)-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-[(3R)-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-[(3R)-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)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1.
What is the InChIKey of (3S)-3-[[2-[(3R)-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 VJTDBRLHPYYFBZ-XLIONFOSSA-N. The full InChI is InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/s1.
What are the key properties of (3S)-3-[[2-[(3R)-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-[(3R)-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 451.53 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3R)-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 11744536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).