(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C25H31N5O7 — CID 67459641

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C)nc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C25H31N5O7/c1-4-37-25(35)30-13-11-29(12-14-30)24(34)19(9-10-21(31)32)28-23(33)20-15-16(2)26-22(27-20)17-5-7-18(36-3)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3,(H,28,33)(H,31,32)/t19-/m0/s1
InChIKeyBPCMTHBZKNYKIO-IBGZPJMESA-N
MW513.55 g/mol
LogP1.72
Rot. Bonds9

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459641) has the molecular formula C25H31N5O7 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67459641
Molecular FormulaC25H31N5O7
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C)nc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C25H31N5O7/c1-4-37-25(35)30-13-11-29(12-14-30)24(34)19(9-10-21(31)32)28-23(33)20-15-16(2)26-22(27-20)17-5-7-18(36-3)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3,(H,28,33)(H,31,32)/t19-/m0/s1
InChIKeyBPCMTHBZKNYKIO-IBGZPJMESA-N
XLogP1.72
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459372
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
(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-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67459541
ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464551

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459641) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C)nc(-c3ccc(OC)cc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is BPCMTHBZKNYKIO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N5O7/c1-4-37-25(35)30-13-11-29(12-14-30)24(34)19(9-10-21(31)32)28-23(33)20-15-16(2)26-22(27-20)17-5-7-18(36-3)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3,(H,28,33)(H,31,32)/t19-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 513.55 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).