(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C100H115Cl3N14O7 — CID 158792125

IUPAC(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(Oc2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H40N6O3.C34H40Cl2N4O2.C31H35ClN4O2/c36-35(37)38-20-9-16-31-34(43)41(24-32(26-11-3-1-4-12-26)44-30-14-5-2-6-15-30)21-19-29(40-31)23-39-33(42)28-18-17-25-10-7-8-13-27(25)22-28;35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26;32-26-14-11-23(12-15-26)13-16-30(37)34-21-27-18-20-36(31(38)29(35-27)17-19-33)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-8,10-15,17-18,22,29,31-32,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38);1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41);1-16,27-29,35H,17-22,33H2,(H,34,37)/b;;16-13+/t29-,31-,32?;28-,32-;27-,29-/m000/s1
InChIKeyISKHPIMZSDVGQC-FKRKMFKPSA-N
MW1731.47 g/mol
LogP14.20
Rot. Bonds32

About (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 158792125) has the molecular formula C100H115Cl3N14O7 and a molecular weight of 1731.47 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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID158792125
Molecular FormulaC100H115Cl3N14O7
Molecular Weight1731.47 g/mol
Exact Mass1728.81
IUPAC Name(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(Oc2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H40N6O3.C34H40Cl2N4O2.C31H35ClN4O2/c36-35(37)38-20-9-16-31-34(43)41(24-32(26-11-3-1-4-12-26)44-30-14-5-2-6-15-30)21-19-29(40-31)23-39-33(42)28-18-17-25-10-7-8-13-27(25)22-28;35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26;32-26-14-11-23(12-15-26)13-16-30(37)34-21-27-18-20-36(31(38)29(35-27)17-19-33)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-8,10-15,17-18,22,29,31-32,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38);1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41);1-16,27-29,35H,17-22,33H2,(H,34,37)/b;;16-13+/t29-,31-,32?;28-,32-;27-,29-/m000/s1
InChIKeyISKHPIMZSDVGQC-FKRKMFKPSA-N
XLogP14.20
TPSA287.21 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.47
LogP ≤ 514.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide with MolForge

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Related Compounds

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
N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054119
N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
CID 157328840
(E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
CID 143853105
3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 173104325
N-[[(3S,5S)-1-[(2S)-2-(cyclobutanecarbonylamino)-2-phenylethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]benzamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-3,4-dimethylbenzamide
CID 160525525
6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897153
N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 87524447
3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
CID 91032967
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 90999877
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90809344
(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-1-[2,2-bis(4-fluorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 160957381

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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 158792125) is (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.
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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for (E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(Oc2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1.
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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is ISKHPIMZSDVGQC-FKRKMFKPSA-N. The full InChI is InChI=1S/C35H40N6O3.C34H40Cl2N4O2.C31H35ClN4O2/c36-35(37)38-20-9-16-31-34(43)41(24-32(26-11-3-1-4-12-26)44-30-14-5-2-6-15-30)21-19-29(40-31)23-39-33(42)28-18-17-25-10-7-8-13-27(25)22-28;35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26;32-26-14-11-23(12-15-26)13-16-30(37)34-21-27-18-20-36(31(38)29(35-27)17-19-33)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-8,10-15,17-18,22,29,31-32,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38);1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41);1-16,27-29,35H,17-22,33H2,(H,34,37)/b;;16-13+/t29-,31-,32?;28-,32-;27-,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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
(E)-N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1731.47 g/mol, XLogP of 14.20, 32 rotatable bonds, 9 hydrogen bond donors, and 13 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-(4-chlorophenyl)prop-2-enamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(2-phenoxy-2-phenylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 158792125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).