N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

C96H108Cl2F2N12O6 — CID 158558922

IUPACN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESNCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(F)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H37FN4O2.C32H37FN4O2.C30H34Cl2N4O2/c35-29-16-15-26-20-28(14-13-27(26)21-29)33(40)37-22-30-17-19-39(34(41)32(38-30)12-7-18-36)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-27-16-13-24(14-17-27)15-18-31(38)35-22-28-19-21-37(32(39)30(36-28)12-7-20-34)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26;31-26-14-13-23(18-27(26)32)29(37)34-19-24-15-17-36(30(38)28(35-24)12-7-16-33)20-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,20-21,30-32,38H,7,12,17-19,22-23,36H2,(H,37,40);1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38);1-6,8-11,13-14,18,24-25,28,35H,7,12,15-17,19-20,33H2,(H,34,37)/b;18-15+;/t30-,32-;28-,30-;24-,28-/m000/s1
InChIKeyHQQGHWZQRISKCH-KCQIDEPGSA-N
MW1634.90 g/mol
LogP13.78
Rot. Bonds31

About N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 158558922) has the molecular formula C96H108Cl2F2N12O6 and a molecular weight of 1634.90 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID158558922
Molecular FormulaC96H108Cl2F2N12O6
Molecular Weight1634.90 g/mol
Exact Mass1632.79
IUPAC NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESNCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(F)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C34H37FN4O2.C32H37FN4O2.C30H34Cl2N4O2/c35-29-16-15-26-20-28(14-13-27(26)21-29)33(40)37-22-30-17-19-39(34(41)32(38-30)12-7-18-36)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-27-16-13-24(14-17-27)15-18-31(38)35-22-28-19-21-37(32(39)30(36-28)12-7-20-34)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26;31-26-14-13-23(18-27(26)32)29(37)34-19-24-15-17-36(30(38)28(35-24)12-7-16-33)20-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,20-21,30-32,38H,7,12,17-19,22-23,36H2,(H,37,40);1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38);1-6,8-11,13-14,18,24-25,28,35H,7,12,15-17,19-20,33H2,(H,34,37)/b;18-15+;/t30-,32-;28-,30-;24-,28-/m000/s1
InChIKeyHQQGHWZQRISKCH-KCQIDEPGSA-N
XLogP13.78
TPSA262.38 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001634.90
LogP ≤ 513.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 158558922) is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(F)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is HQQGHWZQRISKCH-KCQIDEPGSA-N. The full InChI is InChI=1S/C34H37FN4O2.C32H37FN4O2.C30H34Cl2N4O2/c35-29-16-15-26-20-28(14-13-27(26)21-29)33(40)37-22-30-17-19-39(34(41)32(38-30)12-7-18-36)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-27-16-13-24(14-17-27)15-18-31(38)35-22-28-19-21-37(32(39)30(36-28)12-7-20-34)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26;31-26-14-13-23(18-27(26)32)29(37)34-19-24-15-17-36(30(38)28(35-24)12-7-16-33)20-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,20-21,30-32,38H,7,12,17-19,22-23,36H2,(H,37,40);1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38);1-6,8-11,13-14,18,24-25,28,35H,7,12,15-17,19-20,33H2,(H,34,37)/b;18-15+;/t30-,32-;28-,30-;24-,28-/m000/s1.
What are the key properties of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 1634.90 g/mol, XLogP of 13.78, 31 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3,4-dichlorobenzamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-2-carboxamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 158558922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).