2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate

C33H40N4O6 — CID 66555675

About 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate

2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate (PubChem CID 66555675) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
• PubChem CID: 66555675
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
• SMILES: CC(C)COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C33H40N4O6/c1-23(2)21-42-30(39)18-11-19-34-29(38)20-37-28-17-10-9-16-26(28)31(24-12-5-3-6-13-24)36-27(32(37)40)22-43-33(41)35-25-14-7-4-8-15-25/h3,5-6,9-13,16-18,23,25,27H,4,7-8,14-15,19-22H2,1-2H3,(H,34,38)(H,35,41)/b18-11+/t27-/m1/s1
• InChIKey: TWWQVKBMHSLMKT-FGQUTTIRSA-N
• XLogP: 4.17
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate?

The IUPAC name of 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate (CID 66555675) is 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate.

What is the SMILES notation for 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate?

The canonical SMILES for 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate is CC(C)COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate?

The InChIKey is TWWQVKBMHSLMKT-FGQUTTIRSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-23(2)21-42-30(39)18-11-19-34-29(38)20-37-28-17-10-9-16-26(28)31(24-12-5-3-6-13-24)36-27(32(37)40)22-43-33(41)35-25-14-7-4-8-15-25/h3,5-6,9-13,16-18,23,25,27H,4,7-8,14-15,19-22H2,1-2H3,(H,34,38)(H,35,41)/b18-11+/t27-/m1/s1.

What are the key properties of 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate?

2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 588.71 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 66555675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).