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

C22H34Cl2N4O2 — CID 67372917

IUPACN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN)C1=O)C(C)C
InChIInChI=1S/C22H34Cl2N4O2/c1-4-15(14(2)3)13-28-10-8-17(27-20(7-9-25)22(28)30)12-26-21(29)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,27H,4,7-10,12-13,25H2,1-3H3,(H,26,29)/t15?,17-,20-/m0/s1
InChIKeySSKMMZGAMAHEJL-LXKGCQHHSA-N
MW457.45 g/mol
LogP3.31
Rot. Bonds9

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

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (PubChem CID 67372917) has the molecular formula C22H34Cl2N4O2 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
PubChem CID67372917
Molecular FormulaC22H34Cl2N4O2
Molecular Weight457.45 g/mol
Exact Mass456.21
IUPAC NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN)C1=O)C(C)C
InChIInChI=1S/C22H34Cl2N4O2/c1-4-15(14(2)3)13-28-10-8-17(27-20(7-9-25)22(28)30)12-26-21(29)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,27H,4,7-10,12-13,25H2,1-3H3,(H,26,29)/t15?,17-,20-/m0/s1
InChIKeySSKMMZGAMAHEJL-LXKGCQHHSA-N
XLogP3.31
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide
CID 70969003
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide
CID 89410690
N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
CID 127054255
3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67371747
3,4-dichloro-N-[[(3S,5S)-3-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67373321
3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
CID 127054326
3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
CID 127054267
3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67373980
3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 173104325
3,4-dichloro-N-[[1-[(2,4-dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]benzamide;methanol;1,4-xylene
CID 143853184
6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 68632940
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
CID 159799681

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (CID 67372917) is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-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-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN)C1=O)C(C)C.
What is the InChIKey of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The InChIKey is SSKMMZGAMAHEJL-LXKGCQHHSA-N. The full InChI is InChI=1S/C22H34Cl2N4O2/c1-4-15(14(2)3)13-28-10-8-17(27-20(7-9-25)22(28)30)12-26-21(29)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,27H,4,7-10,12-13,25H2,1-3H3,(H,26,29)/t15?,17-,20-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide has a molecular weight of 457.45 g/mol, XLogP of 3.31, 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-ethyl-3-methylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 67372917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).