N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

C36H40N4O2 — CID 68756671

IUPACN-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
SMILESNCCCC[C@@H]1N[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H40N4O2/c37-24-11-10-18-33-36(42)40(34(29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-23-32(39-33)26-38-35(41)31-21-19-28(20-22-31)27-12-4-1-5-13-27/h1-9,12-17,19-22,32-34,39H,10-11,18,23-26,37H2,(H,38,41)/t32-,33-/m0/s1
InChIKeyDQKBXHRGWBTXCA-LQJZCPKCSA-N
MW560.74 g/mol
LogP5.56
Rot. Bonds11

About N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (PubChem CID 68756671) has the molecular formula C36H40N4O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
PubChem CID68756671
Molecular FormulaC36H40N4O2
Molecular Weight560.74 g/mol
Exact Mass560.32
IUPAC NameN-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
SMILESNCCCC[C@@H]1N[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C36H40N4O2/c37-24-11-10-18-33-36(42)40(34(29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-23-32(39-33)26-38-35(41)31-21-19-28(20-22-31)27-12-4-1-5-13-27/h1-9,12-17,19-22,32-34,39H,10-11,18,23-26,37H2,(H,38,41)/t32-,33-/m0/s1
InChIKeyDQKBXHRGWBTXCA-LQJZCPKCSA-N
XLogP5.56
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (CID 68756671) is N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is NCCCC[C@@H]1N[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The InChIKey is DQKBXHRGWBTXCA-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H40N4O2/c37-24-11-10-18-33-36(42)40(34(29-14-6-2-7-15-29)30-16-8-3-9-17-30)25-23-32(39-33)26-38-35(41)31-21-19-28(20-22-31)27-12-4-1-5-13-27/h1-9,12-17,19-22,32-34,39H,10-11,18,23-26,37H2,(H,38,41)/t32-,33-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide has a molecular weight of 560.74 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 68756671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).