(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C23H30N3O4- — CID 7428617

IUPAC(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc(NC(=O)NC3CCCCC3)cc2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C23H31N3O4/c1-14-12-19(20(22(28)29)13-15(14)2)21(27)24-17-8-10-18(11-9-17)26-23(30)25-16-6-4-3-5-7-16/h8-11,16,19-20H,3-7,12-13H2,1-2H3,(H,24,27)(H,28,29)(H2,25,26,30)/p-1/t19-,20-/m0/s1
InChIKeyTUDXFVSBNYXLLX-PMACEKPBSA-M
MW412.51 g/mol
LogP3.19
Rot. Bonds5

About (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7428617) has the molecular formula C23H30N3O4- and a molecular weight of 412.51 g/mol. Its IUPAC name is (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7428617
Molecular FormulaC23H30N3O4-
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc(NC(=O)NC3CCCCC3)cc2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C23H31N3O4/c1-14-12-19(20(22(28)29)13-15(14)2)21(27)24-17-8-10-18(11-9-17)26-23(30)25-16-6-4-3-5-7-16/h8-11,16,19-20H,3-7,12-13H2,1-2H3,(H,24,27)(H,28,29)(H2,25,26,30)/p-1/t19-,20-/m0/s1
InChIKeyTUDXFVSBNYXLLX-PMACEKPBSA-M
XLogP3.19
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7309859
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-cyclohexyl-3-(4-cyclopentylphenyl)urea
CID 170179753
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
1-cyclododecyl-3-[4-(methanesulfonamido)phenyl]urea
CID 108875238
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7428617) is (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@H](C(=O)Nc2ccc(NC(=O)NC3CCCCC3)cc2)[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is TUDXFVSBNYXLLX-PMACEKPBSA-M. The full InChI is InChI=1S/C23H31N3O4/c1-14-12-19(20(22(28)29)13-15(14)2)21(27)24-17-8-10-18(11-9-17)26-23(30)25-16-6-4-3-5-7-16/h8-11,16,19-20H,3-7,12-13H2,1-2H3,(H,24,27)(H,28,29)(H2,25,26,30)/p-1/t19-,20-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7428617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).