(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid

C26H32N6O6 — CID 143811326

IUPAC(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N6O6/c1-2-38-26(37)32-14-12-31(13-15-32)25(36)20(17-22(33)34)28-24(35)19-16-21(30-10-6-7-11-30)29-23(27-19)18-8-4-3-5-9-18/h3-5,8-9,16,20H,2,6-7,10-15,17H2,1H3,(H,28,35)(H,33,34)/t20-/m0/s1
InChIKeyIHJUOFRXDHWVCG-FQEVSTJZSA-N
MW524.58 g/mol
LogP1.62
Rot. Bonds8

About (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid

(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid (PubChem CID 143811326) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
PubChem CID143811326
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N6O6/c1-2-38-26(37)32-14-12-31(13-15-32)25(36)20(17-22(33)34)28-24(35)19-16-21(30-10-6-7-11-30)29-23(27-19)18-8-4-3-5-9-18/h3-5,8-9,16,20H,2,6-7,10-15,17H2,1H3,(H,28,35)(H,33,34)/t20-/m0/s1
InChIKeyIHJUOFRXDHWVCG-FQEVSTJZSA-N
XLogP1.62
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67459692
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67460314
(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
CID 87408633
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
CID 141235640
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
CID 67462975
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67462214
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67459541
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid (CID 143811326) is (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(N3CCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid?
The InChIKey is IHJUOFRXDHWVCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-2-38-26(37)32-14-12-31(13-15-32)25(36)20(17-22(33)34)28-24(35)19-16-21(30-10-6-7-11-30)29-23(27-19)18-8-4-3-5-9-18/h3-5,8-9,16,20H,2,6-7,10-15,17H2,1H3,(H,28,35)(H,33,34)/t20-/m0/s1.
What are the key properties of (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid?
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid has a molecular weight of 524.58 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 143811326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).