3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide

C32H38Cl2N4O2 — CID 67371636

IUPAC3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C32H38Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39)/t23?,26-,30-/m0/s1
InChIKeyAMRWKBNCRRQGMN-HBKVBKSHSA-N
MW581.59 g/mol
LogP6.00
Rot. Bonds11

About 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 67371636) has the molecular formula C32H38Cl2N4O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID67371636
Molecular FormulaC32H38Cl2N4O2
Molecular Weight581.59 g/mol
Exact Mass580.24
IUPAC Name3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C32H38Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39)/t23?,26-,30-/m0/s1
InChIKeyAMRWKBNCRRQGMN-HBKVBKSHSA-N
XLogP6.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 67371636) is 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN(C)c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is AMRWKBNCRRQGMN-HBKVBKSHSA-N. The full InChI is InChI=1S/C32H38Cl2N4O2/c1-3-23(24-10-6-4-7-11-24)22-38-19-16-26(21-35-31(39)25-14-15-28(33)29(34)20-25)36-30(32(38)40)17-18-37(2)27-12-8-5-9-13-27/h4-15,20,23,26,30,36H,3,16-19,21-22H2,1-2H3,(H,35,39)/t23?,26-,30-/m0/s1.
What are the key properties of 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 581.59 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(3S,5S)-3-[2-(N-methylanilino)ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 67371636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).