N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide

C104H126Cl2N18O8 — CID 157398999

About N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide

N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide (PubChem CID 157398999) has the molecular formula C104H126Cl2N18O8 and a molecular weight of 1827.18 g/mol. Its IUPAC name is N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide
• PubChem CID: 157398999
• Molecular Formula: C104H126Cl2N18O8
• Molecular Weight: 1827.18 g/mol
• Exact Mass: 1824.94
• IUPAC Name: N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide
• SMILES: CC(C)NCC[C@@H]1N[C@H](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(C(=O)N2CCCCC2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(C(=O)Nc2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C36H41N7O3.C35H45N7O3.C33H40Cl2N4O2/c37-36(38)39-20-9-16-32-35(46)43(24-31(26-11-3-1-4-12-26)34(45)42-29-14-5-2-6-15-29)21-19-30(41-32)23-40-33(44)28-18-17-25-10-7-8-13-27(25)22-28;36-35(37)38-18-9-14-31-34(45)42(24-30(26-11-3-1-4-12-26)33(44)41-19-7-2-8-20-41)21-17-29(40-31)23-39-32(43)28-16-15-25-10-5-6-13-27(25)22-28;1-23(2)36-19-16-31-33(41)39(22-28(24-9-5-3-6-10-24)25-11-7-4-8-12-25)20-17-27(38-31)15-18-37-32(40)26-13-14-29(34)30(35)21-26/h1-8,10-15,17-18,22,30-32,41H,9,16,19-21,23-24H2,(H,40,44)(H,42,45)(H4,37,38,39);1,3-6,10-13,15-16,22,29-31,40H,2,7-9,14,17-21,23-24H2,(H,39,43)(H4,36,37,38);3-14,21,23,27-28,31,36,38H,15-20,22H2,1-2H3,(H,37,40)/t30-,31?,32-;29-,30?,31-;27-,31+/m001/s1
• InChIKey: BMXNPBFJMJXCSS-HQWFCMLSSA-N
• XLogP: 12.48
• TPSA: 374.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1827.18
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide?

The IUPAC name of N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide (CID 157398999) is N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide.

What is the SMILES notation for N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide?

The canonical SMILES for N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide is CC(C)NCC[C@@H]1N[C@H](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(C(=O)N2CCCCC2)c2ccccc2)C1=O.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(C(=O)Nc2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide?

The InChIKey is BMXNPBFJMJXCSS-HQWFCMLSSA-N. The full InChI is InChI=1S/C36H41N7O3.C35H45N7O3.C33H40Cl2N4O2/c37-36(38)39-20-9-16-32-35(46)43(24-31(26-11-3-1-4-12-26)34(45)42-29-14-5-2-6-15-29)21-19-30(41-32)23-40-33(44)28-18-17-25-10-7-8-13-27(25)22-28;36-35(37)38-18-9-14-31-34(45)42(24-30(26-11-3-1-4-12-26)33(44)41-19-7-2-8-20-41)21-17-29(40-31)23-39-32(43)28-16-15-25-10-5-6-13-27(25)22-28;1-23(2)36-19-16-31-33(41)39(22-28(24-9-5-3-6-10-24)25-11-7-4-8-12-25)20-17-27(38-31)15-18-37-32(40)26-13-14-29(34)30(35)21-26/h1-8,10-15,17-18,22,30-32,41H,9,16,19-21,23-24H2,(H,40,44)(H,42,45)(H4,37,38,39);1,3-6,10-13,15-16,22,29-31,40H,2,7-9,14,17-21,23-24H2,(H,39,43)(H4,36,37,38);3-14,21,23,27-28,31,36,38H,15-20,22H2,1-2H3,(H,37,40)/t30-,31?,32-;29-,30?,31-;27-,31+/m001/s1.

What are the key properties of N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide?

N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide has a molecular weight of 1827.18 g/mol, XLogP of 12.48, 35 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-1-(3-anilino-3-oxo-2-phenylpropyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-(3-oxo-2-phenyl-3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;3,4-dichloro-N-[2-[(3S,5R)-1-(2,2-diphenylethyl)-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]ethyl]benzamide is sourced from PubChem (CID 157398999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).