3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

C40H42N8O7 — CID 158889547

IUPAC3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.NC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H22N4O4.C20H20N4O3/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13;21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26);4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26)
InChIKeyJEBBLAJRDMRYGM-UHFFFAOYSA-N
MW746.83 g/mol
LogP6.24
Rot. Bonds13

About 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (PubChem CID 158889547) has the molecular formula C40H42N8O7 and a molecular weight of 746.83 g/mol. Its IUPAC name is 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
PubChem CID158889547
Molecular FormulaC40H42N8O7
Molecular Weight746.83 g/mol
Exact Mass746.32
IUPAC Name3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.NC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H22N4O4.C20H20N4O3/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13;21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26);4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26)
InChIKeyJEBBLAJRDMRYGM-UHFFFAOYSA-N
XLogP6.24
TPSA257.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 56.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (CID 158889547) is 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is N#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.NC(=O)c1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The InChIKey is JEBBLAJRDMRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4.C20H20N4O3/c21-18(27)16-11-22-19(23-16)20(28)24-15-8-6-12(7-9-17(25)26)10-14(15)13-4-2-1-3-5-13;21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10-11H,1-3,5,7,9H2,(H2,21,27)(H,22,23)(H,24,28)(H,25,26);4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid has a molecular weight of 746.83 g/mol, XLogP of 6.24, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-carbamoyl-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid;3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 158889547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).