N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide

C29H32Cl2N4O2 — CID 46896762

IUPACN-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESNCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C29H32Cl2N4O2/c30-25-12-11-22(17-26(25)31)28(36)33-18-23-14-16-35(29(37)27(34-23)13-15-32)19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,23-24,27,34H,13-16,18-19,32H2,(H,33,36)/t23-,27-/m0/s1
InChIKeyBWKKOIFSAZINTN-HOFKKMOUSA-N
MW539.51 g/mol
LogP4.46
Rot. Bonds9

About N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (PubChem CID 46896762) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
PubChem CID46896762
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESNCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C29H32Cl2N4O2/c30-25-12-11-22(17-26(25)31)28(36)33-18-23-14-16-35(29(37)27(34-23)13-15-32)19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,23-24,27,34H,13-16,18-19,32H2,(H,33,36)/t23-,27-/m0/s1
InChIKeyBWKKOIFSAZINTN-HOFKKMOUSA-N
XLogP4.46
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (CID 46896762) is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is NCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The InChIKey is BWKKOIFSAZINTN-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c30-25-12-11-22(17-26(25)31)28(36)33-18-23-14-16-35(29(37)27(34-23)13-15-32)19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,23-24,27,34H,13-16,18-19,32H2,(H,33,36)/t23-,27-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide has a molecular weight of 539.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 46896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).