4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

C31H44N4O2 — CID 59055698

IUPAC4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCC[C@H](C)/C(CCCc1ccccc1)=N/NC(=O)NCC1CCC(C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C31H44N4O2/c1-4-24(3)29(12-8-11-25-9-6-5-7-10-25)34-35-31(37)33-22-27-17-19-28(20-18-27)30(36)32-21-26-15-13-23(2)14-16-26/h5-7,9-10,13-16,24,27-28H,4,8,11-12,17-22H2,1-3H3,(H,32,36)(H2,33,35,37)/b34-29+/t24-,27?,28?/m0/s1
InChIKeyXMLDIBVULRLHRN-NKGUNAJUSA-N
MW504.72 g/mol
LogP6.14
Rot. Bonds12

About 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 59055698) has the molecular formula C31H44N4O2 and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID59055698
Molecular FormulaC31H44N4O2
Molecular Weight504.72 g/mol
Exact Mass504.35
IUPAC Name4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCC[C@H](C)/C(CCCc1ccccc1)=N/NC(=O)NCC1CCC(C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C31H44N4O2/c1-4-24(3)29(12-8-11-25-9-6-5-7-10-25)34-35-31(37)33-22-27-17-19-28(20-18-27)30(36)32-21-26-15-13-23(2)14-16-26/h5-7,9-10,13-16,24,27-28H,4,8,11-12,17-22H2,1-3H3,(H,32,36)(H2,33,35,37)/b34-29+/t24-,27?,28?/m0/s1
InChIKeyXMLDIBVULRLHRN-NKGUNAJUSA-N
XLogP6.14
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (CID 59055698) is 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is CC[C@H](C)/C(CCCc1ccccc1)=N/NC(=O)NCC1CCC(C(=O)NCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is XMLDIBVULRLHRN-NKGUNAJUSA-N. The full InChI is InChI=1S/C31H44N4O2/c1-4-24(3)29(12-8-11-25-9-6-5-7-10-25)34-35-31(37)33-22-27-17-19-28(20-18-27)30(36)32-21-26-15-13-23(2)14-16-26/h5-7,9-10,13-16,24,27-28H,4,8,11-12,17-22H2,1-3H3,(H,32,36)(H2,33,35,37)/b34-29+/t24-,27?,28?/m0/s1.
What are the key properties of 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 504.72 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59055698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).