N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide

C31H36Cl2N4O2 — CID 127054255

IUPACN-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCNc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-37-18-16-26(20-35-30(38)24-13-14-27(32)28(33)19-24)36-29(31(37)39)15-17-34-25-11-7-4-8-12-25/h3-14,19,22,26,29,34,36H,2,15-18,20-21H2,1H3,(H,35,38)/t22-,26-,29-/m1/s1
InChIKeyMGXWYVJAKUDFJO-HTVKSSQMSA-N
MW567.56 g/mol
LogP5.98
Rot. Bonds11

About N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide

N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (PubChem CID 127054255) has the molecular formula C31H36Cl2N4O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
PubChem CID127054255
Molecular FormulaC31H36Cl2N4O2
Molecular Weight567.56 g/mol
Exact Mass566.22
IUPAC NameN-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCNc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-37-18-16-26(20-35-30(38)24-13-14-27(32)28(33)19-24)36-29(31(37)39)15-17-34-25-11-7-4-8-12-25/h3-14,19,22,26,29,34,36H,2,15-18,20-21H2,1H3,(H,35,38)/t22-,26-,29-/m1/s1
InChIKeyMGXWYVJAKUDFJO-HTVKSSQMSA-N
XLogP5.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67373980
4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
CID 89330549
6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 67371089
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-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 127054361
6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054305
N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 68719881
6-chloro-N-[[(3R,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 161313306
6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897348

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide (CID 127054255) is N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCNc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
The InChIKey is MGXWYVJAKUDFJO-HTVKSSQMSA-N. The full InChI is InChI=1S/C31H36Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-37-18-16-26(20-35-30(38)24-13-14-27(32)28(33)19-24)36-29(31(37)39)15-17-34-25-11-7-4-8-12-25/h3-14,19,22,26,29,34,36H,2,15-18,20-21H2,1H3,(H,35,38)/t22-,26-,29-/m1/s1.
What are the key properties of N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide?
N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide has a molecular weight of 567.56 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-3-(2-anilinoethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 127054255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).