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

C27H36N6O6 — CID 67463433

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NCC(C)C)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N6O6/c1-4-39-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-17-18(2)3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)
InChIKeyQVIKVBAINIMMMP-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.48
Rot. Bonds11

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67463433) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67463433
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NCC(C)C)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N6O6/c1-4-39-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-17-18(2)3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)
InChIKeyQVIKVBAINIMMMP-UHFFFAOYSA-N
XLogP2.48
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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
(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-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid
CID 67462430
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12002004
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12001925
(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)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119
(4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462444

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67463433) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NCC(C)C)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is QVIKVBAINIMMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-4-39-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-17-18(2)3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 540.62 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67463433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).