(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid

C27H35N5O6 — CID 45273789

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIInChI=1S/C27H35N5O6/c1-3-12-28-20-17-22(19-8-6-5-7-9-19)29-23(18-20)25(35)30-21(10-11-24(33)34)26(36)31-13-15-32(16-14-31)27(37)38-4-2/h5-9,17-18,21H,3-4,10-16H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyQIBTUTJUGMWHDQ-NRFANRHFSA-N
MW525.61 g/mol
LogP2.83
Rot. Bonds11

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 45273789) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
PubChem CID45273789
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIInChI=1S/C27H35N5O6/c1-3-12-28-20-17-22(19-8-6-5-7-9-19)29-23(18-20)25(35)30-21(10-11-24(33)34)26(36)31-13-15-32(16-14-31)27(37)38-4-2/h5-9,17-18,21H,3-4,10-16H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyQIBTUTJUGMWHDQ-NRFANRHFSA-N
XLogP2.83
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45142449
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651962
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45268593
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid (CID 45273789) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid is CCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid?
The InChIKey is QIBTUTJUGMWHDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-3-12-28-20-17-22(19-8-6-5-7-9-19)29-23(18-20)25(35)30-21(10-11-24(33)34)26(36)31-13-15-32(16-14-31)27(37)38-4-2/h5-9,17-18,21H,3-4,10-16H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 525.61 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45273789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).