(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C30H40N4O4 — CID 10720773

IUPAC(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccccc2)c1
InChIInChI=1S/C30H40N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1
InChIKeyHIASMCVWLMTBEO-VPUSJEBWSA-N
MW520.67 g/mol
LogP3.52
Rot. Bonds11

About (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10720773) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10720773
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccccc2)c1
InChIInChI=1S/C30H40N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1
InChIKeyHIASMCVWLMTBEO-VPUSJEBWSA-N
XLogP3.52
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic 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-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10720773) is (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccccc2)c1.
What is the InChIKey of (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HIASMCVWLMTBEO-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H40N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1.
What are the key properties of (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 520.67 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-phenylethyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10720773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).