N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

C36H46N4O2 — CID 46897621

IUPACN-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C36H46N4O2/c1-2-28(29-12-6-3-7-13-29)27-40-25-20-33(38-34(36(40)42)21-24-39-22-10-5-11-23-39)26-37-35(41)32-18-16-31(17-19-32)30-14-8-4-9-15-30/h3-4,6-9,12-19,28,33-34,38H,2,5,10-11,20-27H2,1H3,(H,37,41)/t28-,33+,34+/m1/s1
InChIKeyGRJDLJXFXZBQLM-AFAVSPFMSA-N
MW566.79 g/mol
LogP5.71
Rot. Bonds11

About N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide

N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (PubChem CID 46897621) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
PubChem CID46897621
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC NameN-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C36H46N4O2/c1-2-28(29-12-6-3-7-13-29)27-40-25-20-33(38-34(36(40)42)21-24-39-22-10-5-11-23-39)26-37-35(41)32-18-16-31(17-19-32)30-14-8-4-9-15-30/h3-4,6-9,12-19,28,33-34,38H,2,5,10-11,20-27H2,1H3,(H,37,41)/t28-,33+,34+/m1/s1
InChIKeyGRJDLJXFXZBQLM-AFAVSPFMSA-N
XLogP5.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide (CID 46897621) is N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.
What is the InChIKey of N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
The InChIKey is GRJDLJXFXZBQLM-AFAVSPFMSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-2-28(29-12-6-3-7-13-29)27-40-25-20-33(38-34(36(40)42)21-24-39-22-10-5-11-23-39)26-37-35(41)32-18-16-31(17-19-32)30-14-8-4-9-15-30/h3-4,6-9,12-19,28,33-34,38H,2,5,10-11,20-27H2,1H3,(H,37,41)/t28-,33+,34+/m1/s1.
What are the key properties of N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide?
N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide has a molecular weight of 566.79 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 46897621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).