tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate

C30H46N8O6 — CID 59947366

About tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate

tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate (PubChem CID 59947366) has the molecular formula C30H46N8O6 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate
• PubChem CID: 59947366
• Molecular Formula: C30H46N8O6
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.35
• IUPAC Name: tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate
• SMILES: CNC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)CN2C(=O)C(N)CN(C)c3ccccc32)CC1
• InChI: InChI=1S/C30H46N8O6/c1-30(2,3)44-26(40)14-21(16-34-36-29(43)33-15-19-10-12-20(13-11-19)27(41)32-4)35-25(39)18-38-24-9-7-6-8-23(24)37(5)17-22(31)28(38)42/h6-9,16,19-22H,10-15,17-18,31H2,1-5H3,(H,32,41)(H,35,39)(H2,33,36,43)/b34-16+/t19?,20?,21-,22?/m0/s1
• InChIKey: AEJIWKWREKEBBZ-CEHYOALFSA-N
• XLogP: 0.85
• TPSA: 187.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate?

The IUPAC name of tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate (CID 59947366) is tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate.

What is the SMILES notation for tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate?

The canonical SMILES for tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate is CNC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC(=O)OC(C)(C)C)NC(=O)CN2C(=O)C(N)CN(C)c3ccccc32)CC1.

What is the InChIKey of tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate?

The InChIKey is AEJIWKWREKEBBZ-CEHYOALFSA-N. The full InChI is InChI=1S/C30H46N8O6/c1-30(2,3)44-26(40)14-21(16-34-36-29(43)33-15-19-10-12-20(13-11-19)27(41)32-4)35-25(39)18-38-24-9-7-6-8-23(24)37(5)17-22(31)28(38)42/h6-9,16,19-22H,10-15,17-18,31H2,1-5H3,(H,32,41)(H,35,39)(H2,33,36,43)/b34-16+/t19?,20?,21-,22?/m0/s1.

What are the key properties of tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate?

tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate has a molecular weight of 614.75 g/mol, XLogP of 0.85, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate is sourced from PubChem (CID 59947366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).