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

C29H34N4O6 — CID 66555496

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

ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate (PubChem CID 66555496) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
• PubChem CID: 66555496
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
• SMILES: CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC/C=C/C(=O)OCC)C1=O
• InChI: InChI=1S/C29H34N4O6/c1-3-5-17-31-29(37)39-20-23-28(36)33(19-25(34)30-18-11-16-26(35)38-4-2)24-15-10-9-14-22(24)27(32-23)21-12-7-6-8-13-21/h6-16,23H,3-5,17-20H2,1-2H3,(H,30,34)(H,31,37)/b16-11+/t23-/m1/s1
• InChIKey: GQTAXJGNCZOXHV-UUFSLDAJSA-N
• XLogP: 3.00
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate (CID 66555496) is ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate.

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

The canonical SMILES for ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate is CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC/C=C/C(=O)OCC)C1=O.

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

The InChIKey is GQTAXJGNCZOXHV-UUFSLDAJSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-3-5-17-31-29(37)39-20-23-28(36)33(19-25(34)30-18-11-16-26(35)38-4-2)24-15-10-9-14-22(24)27(32-23)21-12-7-6-8-13-21/h6-16,23H,3-5,17-20H2,1-2H3,(H,30,34)(H,31,37)/b16-11+/t23-/m1/s1.

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

ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 534.61 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 66555496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).