(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

C32H36N6O7 — CID 12001925

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H36N6O7/c1-2-45-32(44)38-19-17-37(18-20-38)31(43)24(14-16-28(40)41)34-30(42)25-21-26(36-29(33-25)23-11-7-4-8-12-23)35-27(39)15-13-22-9-5-3-6-10-22/h3-12,21,24H,2,13-20H2,1H3,(H,34,42)(H,40,41)(H,33,35,36,39)/t24-/m0/s1
InChIKeyZYNNLSKCAUJUQU-DEOSSOPVSA-N
MW616.68 g/mol
LogP2.98
Rot. Bonds12

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 12001925) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID12001925
Molecular FormulaC32H36N6O7
Molecular Weight616.68 g/mol
Exact Mass616.26
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H36N6O7/c1-2-45-32(44)38-19-17-37(18-20-38)31(43)24(14-16-28(40)41)34-30(42)25-21-26(36-29(33-25)23-11-7-4-8-12-23)35-27(39)15-13-22-9-5-3-6-10-22/h3-12,21,24H,2,13-20H2,1H3,(H,34,42)(H,40,41)(H,33,35,36,39)/t24-/m0/s1
InChIKeyZYNNLSKCAUJUQU-DEOSSOPVSA-N
XLogP2.98
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12002004
4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
(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-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461744
(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 12002006
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67463433
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[[(2S)-2-hydroxypropyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459274
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67463134
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67463129
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 12001925) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CCc3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is ZYNNLSKCAUJUQU-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H36N6O7/c1-2-45-32(44)38-19-17-37(18-20-38)31(43)24(14-16-28(40)41)34-30(42)25-21-26(36-29(33-25)23-11-7-4-8-12-23)35-27(39)15-13-22-9-5-3-6-10-22/h3-12,21,24H,2,13-20H2,1H3,(H,34,42)(H,40,41)(H,33,35,36,39)/t24-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 616.68 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 12001925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).