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

C27H33N5O7 — CID 67461053

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C3CC3CO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35)
InChIKeyCLFQIBKGKKHQHZ-UHFFFAOYSA-N
MW539.59 g/mol
LogP1.50
Rot. Bonds10

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67461053) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67461053
Molecular FormulaC27H33N5O7
Molecular Weight539.59 g/mol
Exact Mass539.24
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C3CC3CO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35)
InChIKeyCLFQIBKGKKHQHZ-UHFFFAOYSA-N
XLogP1.50
TPSA162.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[(2S)-2-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459649
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(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-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
(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
4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67462214
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67461053) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C3CC3CO)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is CLFQIBKGKKHQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 539.59 g/mol, XLogP of 1.50, 10 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-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67461053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).