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

C27H32N6O7 — CID 67462201

IUPAC4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC(=O)C3CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H32N6O7/c1-2-40-27(39)33-14-12-32(13-15-33)26(38)19(10-11-22(34)35)29-25(37)20-16-21(31-24(36)18-8-9-18)30-23(28-20)17-6-4-3-5-7-17/h3-7,16,18-19H,2,8-15H2,1H3,(H,29,37)(H,34,35)(H,28,30,31,36)
InChIKeyPTZALKDAKCUUFC-UHFFFAOYSA-N
MW552.59 g/mol
LogP1.76
Rot. Bonds10

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

4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67462201) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67462201
Molecular FormulaC27H32N6O7
Molecular Weight552.59 g/mol
Exact Mass552.23
IUPAC Name4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC(=O)C3CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H32N6O7/c1-2-40-27(39)33-14-12-32(13-15-33)26(38)19(10-11-22(34)35)29-25(37)20-16-21(31-24(36)18-8-9-18)30-23(28-20)17-6-4-3-5-7-17/h3-7,16,18-19H,2,8-15H2,1H3,(H,29,37)(H,34,35)(H,28,30,31,36)
InChIKeyPTZALKDAKCUUFC-UHFFFAOYSA-N
XLogP1.76
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 12002006
4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461744
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12001925
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12002004
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119
(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
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-[[(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-[[(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 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67462201) is 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC(=O)C3CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is PTZALKDAKCUUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7/c1-2-40-27(39)33-14-12-32(13-15-33)26(38)19(10-11-22(34)35)29-25(37)20-16-21(31-24(36)18-8-9-18)30-23(28-20)17-6-4-3-5-7-17/h3-7,16,18-19H,2,8-15H2,1H3,(H,29,37)(H,34,35)(H,28,30,31,36).
What are the key properties of 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 552.59 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67462201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).