6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C90H117Cl7N12O8S — CID 158783828

About 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 158783828) has the molecular formula C90H117Cl7N12O8S and a molecular weight of 1775.24 g/mol. Its IUPAC name is 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 158783828
• Molecular Formula: C90H117Cl7N12O8S
• Molecular Weight: 1775.24 g/mol
• Exact Mass: 1770.67
• IUPAC Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: CCC(C)(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCNS(=O)(=O)C(C)C)C1=O)c1ccccc1.O=C(NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2Cl)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C32H41ClN4O4S.C31H34Cl4N4O2.C27H42Cl2N4O2/c1-4-23(24-8-6-5-7-9-24)21-37-17-15-29(36-30(32(37)39)14-16-35-42(40,41)22(2)3)20-34-31(38)27-11-10-26-19-28(33)13-12-25(26)18-27;32-24-7-6-20-14-22(5-4-21(20)15-24)30(40)36-18-26-8-13-39(19-23-16-25(33)17-27(34)29(23)35)31(41)28(37-26)9-12-38-10-2-1-3-11-38;1-4-27(3,5-2)19-33-16-11-21(18-30-25(34)20-9-10-22(28)23(29)17-20)31-24(26(33)35)12-15-32-13-7-6-8-14-32/h5-13,18-19,22-23,29-30,35-36H,4,14-17,20-21H2,1-3H3,(H,34,38);4-7,14-17,26,28,37H,1-3,8-13,18-19H2,(H,36,40);9-10,17,21,24,31H,4-8,11-16,18-19H2,1-3H3,(H,30,34)/t23-,29+,30+;26-,28-;21-,24-/m100/s1
• InChIKey: IRKPZPNYKUHHAK-MINTUKMOSA-N
• XLogP: 16.50
• TPSA: 236.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.24
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 158783828) is 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

What is the SMILES notation for 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The canonical SMILES for 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(C)(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O.CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCNS(=O)(=O)C(C)C)C1=O)c1ccccc1.O=C(NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2Cl)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc2cc(Cl)ccc2c1.

What is the InChIKey of 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The InChIKey is IRKPZPNYKUHHAK-MINTUKMOSA-N. The full InChI is InChI=1S/C32H41ClN4O4S.C31H34Cl4N4O2.C27H42Cl2N4O2/c1-4-23(24-8-6-5-7-9-24)21-37-17-15-29(36-30(32(37)39)14-16-35-42(40,41)22(2)3)20-34-31(38)27-11-10-26-19-28(33)13-12-25(26)18-27;32-24-7-6-20-14-22(5-4-21(20)15-24)30(40)36-18-26-8-13-39(19-23-16-25(33)17-27(34)29(23)35)31(41)28(37-26)9-12-38-10-2-1-3-11-38;1-4-27(3,5-2)19-33-16-11-21(18-30-25(34)20-9-10-22(28)23(29)17-20)31-24(26(33)35)12-15-32-13-7-6-8-14-32/h5-13,18-19,22-23,29-30,35-36H,4,14-17,20-21H2,1-3H3,(H,34,38);4-7,14-17,26,28,37H,1-3,8-13,18-19H2,(H,36,40);9-10,17,21,24,31H,4-8,11-16,18-19H2,1-3H3,(H,30,34)/t23-,29+,30+;26-,28-;21-,24-/m100/s1.

What are the key properties of 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1775.24 g/mol, XLogP of 16.50, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(propan-2-ylsulfonylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-[(2,3,5-trichlorophenyl)methyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethyl-2-methylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 158783828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).