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

C31H44Cl2N4O2 — CID 67373980

IUPAC3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCCCCN(C)CC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(CC)c2ccccc2)C1=O
InChIInChI=1S/C31H44Cl2N4O2/c1-4-6-10-17-36(3)18-16-29-31(39)37(22-23(5-2)24-11-8-7-9-12-24)19-15-26(35-29)21-34-30(38)25-13-14-27(32)28(33)20-25/h7-9,11-14,20,23,26,29,35H,4-6,10,15-19,21-22H2,1-3H3,(H,34,38)/t23?,26-,29-/m0/s1
InChIKeyAOBVCTOCMJRLRQ-AEZKEOSBSA-N
MW575.63 g/mol
LogP5.99
Rot. Bonds14

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

3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 67373980) has the molecular formula C31H44Cl2N4O2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID67373980
Molecular FormulaC31H44Cl2N4O2
Molecular Weight575.63 g/mol
Exact Mass574.28
IUPAC Name3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCCCCN(C)CC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(CC)c2ccccc2)C1=O
InChIInChI=1S/C31H44Cl2N4O2/c1-4-6-10-17-36(3)18-16-29-31(39)37(22-23(5-2)24-11-8-7-9-12-24)19-15-26(35-29)21-34-30(38)25-13-14-27(32)28(33)20-25/h7-9,11-14,20,23,26,29,35H,4-6,10,15-19,21-22H2,1-3H3,(H,34,38)/t23?,26-,29-/m0/s1
InChIKeyAOBVCTOCMJRLRQ-AEZKEOSBSA-N
XLogP5.99
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
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 3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]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-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 67373980) is 3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]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-[methyl(pentyl)amino]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-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is CCCCCN(C)CC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(CC)c2ccccc2)C1=O.
What is the InChIKey of 3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is AOBVCTOCMJRLRQ-AEZKEOSBSA-N. The full InChI is InChI=1S/C31H44Cl2N4O2/c1-4-6-10-17-36(3)18-16-29-31(39)37(22-23(5-2)24-11-8-7-9-12-24)19-15-26(35-29)21-34-30(38)25-13-14-27(32)28(33)20-25/h7-9,11-14,20,23,26,29,35H,4-6,10,15-19,21-22H2,1-3H3,(H,34,38)/t23?,26-,29-/m0/s1.
What are the key properties of 3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3S,5S)-3-[2-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 575.63 g/mol, XLogP of 5.99, 14 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-[methyl(pentyl)amino]ethyl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 67373980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).