N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide

C40H50N4O3 — CID 67372065

IUPACN-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide
SMILESCc1ccc(C=CC(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=O)C3CCCCC3)N2)cc1
InChIInChI=1S/C40H50N4O3/c1-30-19-21-31(22-20-30)23-24-38(45)42-28-35-25-27-44(29-36(32-12-5-2-6-13-32)33-14-7-3-8-15-33)40(47)37(43-35)18-11-26-41-39(46)34-16-9-4-10-17-34/h2-3,5-8,12-15,19-24,34-37,43H,4,9-11,16-18,25-29H2,1H3,(H,41,46)(H,42,45)/t35-,37-/m0/s1
InChIKeySJPFDTCYOWNRRA-JSXFGMRASA-N
MW634.87 g/mol
LogP5.99
Rot. Bonds13

About N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide

N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 67372065) has the molecular formula C40H50N4O3 and a molecular weight of 634.87 g/mol. Its IUPAC name is N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide
PubChem CID67372065
Molecular FormulaC40H50N4O3
Molecular Weight634.87 g/mol
Exact Mass634.39
IUPAC NameN-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide
SMILESCc1ccc(C=CC(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=O)C3CCCCC3)N2)cc1
InChIInChI=1S/C40H50N4O3/c1-30-19-21-31(22-20-30)23-24-38(45)42-28-35-25-27-44(29-36(32-12-5-2-6-13-32)33-14-7-3-8-15-33)40(47)37(43-35)18-11-26-41-39(46)34-16-9-4-10-17-34/h2-3,5-8,12-15,19-24,34-37,43H,4,9-11,16-18,25-29H2,1H3,(H,41,46)(H,42,45)/t35-,37-/m0/s1
InChIKeySJPFDTCYOWNRRA-JSXFGMRASA-N
XLogP5.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide (CID 67372065) is N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide is Cc1ccc(C=CC(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=O)C3CCCCC3)N2)cc1.
What is the InChIKey of N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide?
The InChIKey is SJPFDTCYOWNRRA-JSXFGMRASA-N. The full InChI is InChI=1S/C40H50N4O3/c1-30-19-21-31(22-20-30)23-24-38(45)42-28-35-25-27-44(29-36(32-12-5-2-6-13-32)33-14-7-3-8-15-33)40(47)37(43-35)18-11-26-41-39(46)34-16-9-4-10-17-34/h2-3,5-8,12-15,19-24,34-37,43H,4,9-11,16-18,25-29H2,1H3,(H,41,46)(H,42,45)/t35-,37-/m0/s1.
What are the key properties of N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide?
N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 634.87 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]-3-oxo-1,4-diazepan-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 67372065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).