1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C41H52N4O4 — CID 145005870

IUPAC1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CCC(c3cnc(-c4ccc(CC(NC(=O)c5ccc(CC)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C41H52N4O4/c1-3-5-28-8-12-30(13-9-28)31-18-20-32(21-19-31)35-23-42-38(43-24-35)33-14-10-29(11-15-33)22-37(40(47)45-25-36(26-45)41(48)49)44-39(46)34-16-6-27(4-2)7-17-34/h6-7,10-11,14-17,23-24,28,30-32,36-37H,3-5,8-9,12-13,18-22,25-26H2,1-2H3,(H,44,46)(H,48,49)
InChIKeyWCENSLFWFGRRPQ-UHFFFAOYSA-N
MW664.89 g/mol
LogP7.47
Rot. Bonds12

About 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 145005870) has the molecular formula C41H52N4O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID145005870
Molecular FormulaC41H52N4O4
Molecular Weight664.89 g/mol
Exact Mass664.40
IUPAC Name1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCCCC1CCC(C2CCC(c3cnc(-c4ccc(CC(NC(=O)c5ccc(CC)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C41H52N4O4/c1-3-5-28-8-12-30(13-9-28)31-18-20-32(21-19-31)35-23-42-38(43-24-35)33-14-10-29(11-15-33)22-37(40(47)45-25-36(26-45)41(48)49)44-39(46)34-16-6-27(4-2)7-17-34/h6-7,10-11,14-17,23-24,28,30-32,36-37H,3-5,8-9,12-13,18-22,25-26H2,1-2H3,(H,44,46)(H,48,49)
InChIKeyWCENSLFWFGRRPQ-UHFFFAOYSA-N
XLogP7.47
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 145005870) is 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCC1CCC(C2CCC(c3cnc(-c4ccc(CC(NC(=O)c5ccc(CC)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is WCENSLFWFGRRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O4/c1-3-5-28-8-12-30(13-9-28)31-18-20-32(21-19-31)35-23-42-38(43-24-35)33-14-10-29(11-15-33)22-37(40(47)45-25-36(26-45)41(48)49)44-39(46)34-16-6-27(4-2)7-17-34/h6-7,10-11,14-17,23-24,28,30-32,36-37H,3-5,8-9,12-13,18-22,25-26H2,1-2H3,(H,44,46)(H,48,49).
What are the key properties of 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 664.89 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 145005870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).