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

C106H133Cl2N15O7 — CID 160525525

About 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

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 (PubChem CID 160525525) has the molecular formula C106H133Cl2N15O7 and a molecular weight of 1800.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160525525
• Molecular Formula: C106H133Cl2N15O7
• Molecular Weight: 1800.23 g/mol
• Exact Mass: 1797.99
• IUPAC Name: 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
• SMILES: Cc1ccc(C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN3CCCCC3)N2)cc1C.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(C[C@@H](NC(=O)C2CCC2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C37H48N4O2.C35H42Cl2N4O2.C34H43N7O3/c1-28-18-19-32(25-29(28)2)36(42)38-26-33-20-24-41(37(43)35(39-33)17-12-23-40-21-10-5-11-22-40)27-34(30-13-6-3-7-14-30)31-15-8-4-9-16-31;36-31-17-16-28(23-32(31)37)34(42)38-24-29-18-22-41(35(43)33(39-29)15-10-21-40-19-8-3-9-20-40)25-30(26-11-4-1-5-12-26)27-13-6-2-7-14-27;35-34(36)37-18-7-14-29-33(44)41(22-30(24-9-2-1-3-10-24)40-32(43)25-12-6-13-25)19-17-28(39-29)21-38-31(42)27-16-15-23-8-4-5-11-26(23)20-27/h3-4,6-9,13-16,18-19,25,33-35,39H,5,10-12,17,20-24,26-27H2,1-2H3,(H,38,42);1-2,4-7,11-14,16-17,23,29-30,33,39H,3,8-10,15,18-22,24-25H2,(H,38,42);1-5,8-11,15-16,20,25,28-30,39H,6-7,12-14,17-19,21-22H2,(H,38,42)(H,40,43)(H4,35,36,37)/t33-,35-;29-,33-;28-,29-,30+/m000/s1
• InChIKey: QUVJMZPSKDFCQE-QDVMYRAKSA-N
• XLogP: 14.91
• TPSA: 284.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.23
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN3CCCCC3)N2)cc1C.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(C[C@@H](NC(=O)C2CCC2)c2ccccc2)C1=O.O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 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?

The InChIKey is QUVJMZPSKDFCQE-QDVMYRAKSA-N. The full InChI is InChI=1S/C37H48N4O2.C35H42Cl2N4O2.C34H43N7O3/c1-28-18-19-32(25-29(28)2)36(42)38-26-33-20-24-41(37(43)35(39-33)17-12-23-40-21-10-5-11-22-40)27-34(30-13-6-3-7-14-30)31-15-8-4-9-16-31;36-31-17-16-28(23-32(31)37)34(42)38-24-29-18-22-41(35(43)33(39-29)15-10-21-40-19-8-3-9-20-40)25-30(26-11-4-1-5-12-26)27-13-6-2-7-14-27;35-34(36)37-18-7-14-29-33(44)41(22-30(24-9-2-1-3-10-24)40-32(43)25-12-6-13-25)19-17-28(39-29)21-38-31(42)27-16-15-23-8-4-5-11-26(23)20-27/h3-4,6-9,13-16,18-19,25,33-35,39H,5,10-12,17,20-24,26-27H2,1-2H3,(H,38,42);1-2,4-7,11-14,16-17,23,29-30,33,39H,3,8-10,15,18-22,24-25H2,(H,38,42);1-5,8-11,15-16,20,25,28-30,39H,6-7,12-14,17-19,21-22H2,(H,38,42)(H,40,43)(H4,35,36,37)/t33-,35-;29-,33-;28-,29-,30+/m000/s1.

What are the key properties of 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?

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 has a molecular weight of 1800.23 g/mol, XLogP of 14.91, 34 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160525525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).