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

C31H40N6O7 — CID 67461744

IUPAC4-[[6-(3-cyclopentylpropanoylamino)-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)CCC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H40N6O7/c1-2-44-31(43)37-18-16-36(17-19-37)30(42)23(13-15-27(39)40)33-29(41)24-20-25(34-26(38)14-12-21-8-6-7-9-21)35-28(32-24)22-10-4-3-5-11-22/h3-5,10-11,20-21,23H,2,6-9,12-19H2,1H3,(H,33,41)(H,39,40)(H,32,34,35,38)
InChIKeyARBCUGWCZAFBLM-UHFFFAOYSA-N
MW608.70 g/mol
LogP3.32
Rot. Bonds12

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

4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67461744) has the molecular formula C31H40N6O7 and a molecular weight of 608.70 g/mol. Its IUPAC name is 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67461744
Molecular FormulaC31H40N6O7
Molecular Weight608.70 g/mol
Exact Mass608.30
IUPAC Name4-[[6-(3-cyclopentylpropanoylamino)-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)CCC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H40N6O7/c1-2-44-31(43)37-18-16-36(17-19-37)30(42)23(13-15-27(39)40)33-29(41)24-20-25(34-26(38)14-12-21-8-6-7-9-21)35-28(32-24)22-10-4-3-5-11-22/h3-5,10-11,20-21,23H,2,6-9,12-19H2,1H3,(H,33,41)(H,39,40)(H,32,34,35,38)
InChIKeyARBCUGWCZAFBLM-UHFFFAOYSA-N
XLogP3.32
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.32
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-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
(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
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394
6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid
CID 67462430
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-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67461744) is 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[6-(3-cyclopentylpropanoylamino)-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)CCC3CCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is ARBCUGWCZAFBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O7/c1-2-44-31(43)37-18-16-36(17-19-37)30(42)23(13-15-27(39)40)33-29(41)24-20-25(34-26(38)14-12-21-8-6-7-9-21)35-28(32-24)22-10-4-3-5-11-22/h3-5,10-11,20-21,23H,2,6-9,12-19H2,1H3,(H,33,41)(H,39,40)(H,32,34,35,38).
What are the key properties of 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 608.70 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67461744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).