(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

C104H119ClF4N12O7 — CID 158490866

IUPAC(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESNCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)C2CCCCC2)N1.O=C(/C=C/c1ccc(F)cc1F)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
InChIInChI=1S/C37H43ClN4O3.C36H42F2N4O2.C31H34F2N4O2/c38-31-19-16-27(17-20-31)18-21-35(43)39-24-32-22-23-42(26-33(28-10-4-1-5-11-28)29-12-6-2-7-13-29)37(45)34(41-32)25-40-36(44)30-14-8-3-9-15-30;37-30-16-14-29(33(38)24-30)15-17-35(43)39-25-31-18-23-42(36(44)34(40-31)19-22-41-20-8-3-9-21-41)26-32(27-10-4-1-5-11-27)28-12-6-2-7-13-28;32-25-13-11-24(28(33)19-25)12-14-30(38)35-20-26-16-18-37(31(39)29(36-26)15-17-34)21-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-2,4-7,10-13,16-21,30,32-34,41H,3,8-9,14-15,22-26H2,(H,39,43)(H,40,44);1-2,4-7,10-17,24,31-32,34,40H,3,8-9,18-23,25-26H2,(H,39,43);1-14,19,26-27,29,36H,15-18,20-21,34H2,(H,35,38)/b21-18+;17-15+;14-12+/t32-,34-;31-,34-;26-,29-/m000/s1
InChIKeyHIRGXGWLLBZUHS-ZIZIUMKWSA-N
MW1760.62 g/mol
LogP14.75
Rot. Bonds32

About (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 158490866) has the molecular formula C104H119ClF4N12O7 and a molecular weight of 1760.62 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID158490866
Molecular FormulaC104H119ClF4N12O7
Molecular Weight1760.62 g/mol
Exact Mass1758.89
IUPAC Name(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESNCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)C2CCCCC2)N1.O=C(/C=C/c1ccc(F)cc1F)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
InChIInChI=1S/C37H43ClN4O3.C36H42F2N4O2.C31H34F2N4O2/c38-31-19-16-27(17-20-31)18-21-35(43)39-24-32-22-23-42(26-33(28-10-4-1-5-11-28)29-12-6-2-7-13-29)37(45)34(41-32)25-40-36(44)30-14-8-3-9-15-30;37-30-16-14-29(33(38)24-30)15-17-35(43)39-25-31-18-23-42(36(44)34(40-31)19-22-41-20-8-3-9-21-41)26-32(27-10-4-1-5-11-27)28-12-6-2-7-13-28;32-25-13-11-24(28(33)19-25)12-14-30(38)35-20-26-16-18-37(31(39)29(36-26)15-17-34)21-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-2,4-7,10-13,16-21,30,32-34,41H,3,8-9,14-15,22-26H2,(H,39,43)(H,40,44);1-2,4-7,10-17,24,31-32,34,40H,3,8-9,18-23,25-26H2,(H,39,43);1-14,19,26-27,29,36H,15-18,20-21,34H2,(H,35,38)/b21-18+;17-15+;14-12+/t32-,34-;31-,34-;26-,29-/m000/s1
InChIKeyHIRGXGWLLBZUHS-ZIZIUMKWSA-N
XLogP14.75
TPSA242.68 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.62
LogP ≤ 514.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 158490866) is (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is NCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(F)cc2F)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CNC(=O)C2CCCCC2)N1.O=C(/C=C/c1ccc(F)cc1F)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1.
What is the InChIKey of (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is HIRGXGWLLBZUHS-ZIZIUMKWSA-N. The full InChI is InChI=1S/C37H43ClN4O3.C36H42F2N4O2.C31H34F2N4O2/c38-31-19-16-27(17-20-31)18-21-35(43)39-24-32-22-23-42(26-33(28-10-4-1-5-11-28)29-12-6-2-7-13-29)37(45)34(41-32)25-40-36(44)30-14-8-3-9-15-30;37-30-16-14-29(33(38)24-30)15-17-35(43)39-25-31-18-23-42(36(44)34(40-31)19-22-41-20-8-3-9-21-41)26-32(27-10-4-1-5-11-27)28-12-6-2-7-13-28;32-25-13-11-24(28(33)19-25)12-14-30(38)35-20-26-16-18-37(31(39)29(36-26)15-17-34)21-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-2,4-7,10-13,16-21,30,32-34,41H,3,8-9,14-15,22-26H2,(H,39,43)(H,40,44);1-2,4-7,10-17,24,31-32,34,40H,3,8-9,18-23,25-26H2,(H,39,43);1-14,19,26-27,29,36H,15-18,20-21,34H2,(H,35,38)/b21-18+;17-15+;14-12+/t32-,34-;31-,34-;26-,29-/m000/s1.
What are the key properties of (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 1760.62 g/mol, XLogP of 14.75, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-difluorophenyl)prop-2-enamide;N-[[(2S,7S)-7-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]-4-(2,2-diphenylethyl)-3-oxo-1,4-diazepan-2-yl]methyl]cyclohexanecarboxamide;(E)-3-(2,4-difluorophenyl)-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 158490866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).