(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C30H33N5O6 — CID 67459283

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3cccc(C)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N5O6/c1-3-41-30(40)35-16-14-34(15-17-35)29(39)23(12-13-26(36)37)33-28(38)25-19-24(22-11-7-8-20(2)18-22)31-27(32-25)21-9-5-4-6-10-21/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,33,38)(H,36,37)/t23-/m0/s1
InChIKeyTUYPXIMQIIDOQO-QHCPKHFHSA-N
MW559.62 g/mol
LogP3.38
Rot. Bonds9

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459283) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67459283
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3cccc(C)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N5O6/c1-3-41-30(40)35-16-14-34(15-17-35)29(39)23(12-13-26(36)37)33-28(38)25-19-24(22-11-7-8-20(2)18-22)31-27(32-25)21-9-5-4-6-10-21/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,33,38)(H,36,37)/t23-/m0/s1
InChIKeyTUYPXIMQIIDOQO-QHCPKHFHSA-N
XLogP3.38
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-[(2,4-diamino-8-benzyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376183
(4S)-4-[({4-[3-(Dimethylamino)propyl]-6-phenylpyridin-2-yl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic Acid
CID 45141136
(S)-4-(6-morpholino-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485886
(S)-4-(6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485898
(4S)-4-[(6-{4-[(diethylamino)methyl]piperidin-1-yl}-2-phenylpyrimidin-4-yl)formamido]-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic acid
CID 45485931
(S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(2-phenyl-6-(4-(pyrrolidin-1-ylmethyl)piperidin-1-yl)pyrimidine-4-carboxamido)pentanoic acid
CID 45485932
(S)-4-(6-(4-(2-hydroxyethoxy)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485943
(S)-5-oxo-4-(6-(4-((2-oxopyrrolidin-1-yl)methyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485952
(S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(4-(4-(ethylcarbamoyl)piperidin-1-yl)-6-phenylpicolinamido)-5-oxopentanoic acid
CID 45485957
(S)-4-(6-(4-(ethylcarbamoyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485958
(S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(6-(4-(diethylcarbamoyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoic acid
CID 45485959
(S)-4-(6-(4-(azetidine-1-carbonyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485961

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459283) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3cccc(C)c3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is TUYPXIMQIIDOQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-3-41-30(40)35-16-14-34(15-17-35)29(39)23(12-13-26(36)37)33-28(38)25-19-24(22-11-7-8-20(2)18-22)31-27(32-25)21-9-5-4-6-10-21/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,33,38)(H,36,37)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 559.62 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).