2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide

C30H36N8O5S2 — CID 59977444

About 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide

2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide (PubChem CID 59977444) has the molecular formula C30H36N8O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide
• PubChem CID: 59977444
• Molecular Formula: C30H36N8O5S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide
• SMILES: CN(C1N=Cc2ccccc2N(C(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C30H36N8O5S2/c1-30(2,28(41)36-22(13-9-15-34-29(31)32)24(39)26-33-16-17-44-26)38-23-14-8-7-12-21(23)18-35-25(27(38)40)37(3)45(42,43)19-20-10-5-4-6-11-20/h4-8,10-12,14,16-18,22,25H,9,13,15,19H2,1-3H3,(H,36,41)(H4,31,32,34)/t22-,25?/m0/s1
• InChIKey: AJIYJSNQSMWGEL-XADRRFQNSA-N
• XLogP: 1.90
• TPSA: 193.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide (CID 59977444) is 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide is CN(C1N=Cc2ccccc2N(C(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1.

What is the InChIKey of 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide?

The InChIKey is AJIYJSNQSMWGEL-XADRRFQNSA-N. The full InChI is InChI=1S/C30H36N8O5S2/c1-30(2,28(41)36-22(13-9-15-34-29(31)32)24(39)26-33-16-17-44-26)38-23-14-8-7-12-21(23)18-35-25(27(38)40)37(3)45(42,43)19-20-10-5-4-6-11-20/h4-8,10-12,14,16-18,22,25H,9,13,15,19H2,1-3H3,(H,36,41)(H4,31,32,34)/t22-,25?/m0/s1.

What are the key properties of 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide?

2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide has a molecular weight of 652.80 g/mol, XLogP of 1.90, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59977444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).