N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

C84H96Cl7F3N12O6 — CID 159799681

About N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 159799681) has the molecular formula C84H96Cl7F3N12O6 and a molecular weight of 1674.93 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 159799681
• Molecular Formula: C84H96Cl7F3N12O6
• Molecular Weight: 1674.93 g/mol
• Exact Mass: 1670.53
• IUPAC Name: N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: CC(C)NCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.CC(C)NCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.NCC[C@@H]1N[C@H](CNC(=O)c2cccc(C(F)(F)F)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C30H33F3N4O2.C29H33Cl3N4O2.C25H30Cl4N4O2/c31-30(32,33)24-13-7-12-23(18-24)28(38)35-19-25-15-17-37(29(39)27(36-25)14-16-34)20-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-18(2)33-9-7-27-29(38)36(17-19-11-24(31)15-25(32)12-19)10-8-26(35-27)16-34-28(37)22-4-3-21-14-23(30)6-5-20(21)13-22;1-15(2)30-7-5-23-25(35)33(14-16-9-18(26)12-19(27)10-16)8-6-20(32-23)13-31-24(34)17-3-4-21(28)22(29)11-17/h1-13,18,25-27,36H,14-17,19-20,34H2,(H,35,38);3-6,11-15,18,26-27,33,35H,7-10,16-17H2,1-2H3,(H,34,37);3-4,9-12,15,20,23,30,32H,5-8,13-14H2,1-2H3,(H,31,34)/t25-,27-;26-,27-;20-,23-/m000/s1
• InChIKey: NJPWRNDTMYIIIR-WMZIYAKASA-N
• XLogP: 15.03
• TPSA: 234.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.93
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 159799681) is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.

What is the SMILES notation for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is CC(C)NCC[C@@H]1N[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.CC(C)NCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.NCC[C@@H]1N[C@H](CNC(=O)c2cccc(C(F)(F)F)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The InChIKey is NJPWRNDTMYIIIR-WMZIYAKASA-N. The full InChI is InChI=1S/C30H33F3N4O2.C29H33Cl3N4O2.C25H30Cl4N4O2/c31-30(32,33)24-13-7-12-23(18-24)28(38)35-19-25-15-17-37(29(39)27(36-25)14-16-34)20-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-18(2)33-9-7-27-29(38)36(17-19-11-24(31)15-25(32)12-19)10-8-26(35-27)16-34-28(37)22-4-3-21-14-23(30)6-5-20(21)13-22;1-15(2)30-7-5-23-25(35)33(14-16-9-18(26)12-19(27)10-16)8-6-20(32-23)13-31-24(34)17-3-4-21(28)22(29)11-17/h1-13,18,25-27,36H,14-17,19-20,34H2,(H,35,38);3-6,11-15,18,26-27,33,35H,7-10,16-17H2,1-2H3,(H,34,37);3-4,9-12,15,20,23,30,32H,5-8,13-14H2,1-2H3,(H,31,34)/t25-,27-;26-,27-;20-,23-/m000/s1.

What are the key properties of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1674.93 g/mol, XLogP of 15.03, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(trifluoromethyl)benzamide;6-chloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 159799681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).