(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C29H38N4O7 — CID 45139952

IUPAC(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N4O7/c1-3-5-9-18-40-29(38)33-16-14-32(15-17-33)28(37)23(12-13-26(34)35)31-27(36)25-20-22(39-4-2)19-24(30-25)21-10-7-6-8-11-21/h6-8,10-11,19-20,23H,3-5,9,12-18H2,1-2H3,(H,31,36)(H,34,35)/t23-/m0/s1
InChIKeyBPUGPDVTNBBEEL-QHCPKHFHSA-N
MW554.64 g/mol
LogP3.58
Rot. Bonds13

About (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139952) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45139952
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N4O7/c1-3-5-9-18-40-29(38)33-16-14-32(15-17-33)28(37)23(12-13-26(34)35)31-27(36)25-20-22(39-4-2)19-24(30-25)21-10-7-6-8-11-21/h6-8,10-11,19-20,23H,3-5,9,12-18H2,1-2H3,(H,31,36)(H,34,35)/t23-/m0/s1
InChIKeyBPUGPDVTNBBEEL-QHCPKHFHSA-N
XLogP3.58
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic 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 (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139952) is (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is BPUGPDVTNBBEEL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-3-5-9-18-40-29(38)33-16-14-32(15-17-33)28(37)23(12-13-26(34)35)31-27(36)25-20-22(39-4-2)19-24(30-25)21-10-7-6-8-11-21/h6-8,10-11,19-20,23H,3-5,9,12-18H2,1-2H3,(H,31,36)(H,34,35)/t23-/m0/s1.
What are the key properties of (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 554.64 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).