(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide

C34H38N4O3 — CID 69066764

About (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide

(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 69066764) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• PubChem CID: 69066764
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCc2ccccc2)C1=O
• InChI: InChI=1S/C34H38N4O3/c1-4-13-26(31(35)39)28(22-23(2)3)33(40)37-32-34(41)38(21-20-24-14-7-5-8-15-24)29-19-12-11-18-27(29)30(36-32)25-16-9-6-10-17-25/h4-12,14-19,23,26,28,32H,1,13,20-22H2,2-3H3,(H2,35,39)(H,37,40)/t26-,28+,32?/m0/s1
• InChIKey: ZOQFUEXIFHRXKL-NOUBFSLESA-N
• XLogP: 4.90
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (CID 69066764) is (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCc2ccccc2)C1=O.

What is the InChIKey of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide?

The InChIKey is ZOQFUEXIFHRXKL-NOUBFSLESA-N. The full InChI is InChI=1S/C34H38N4O3/c1-4-13-26(31(35)39)28(22-23(2)3)33(40)37-32-34(41)38(21-20-24-14-7-5-8-15-24)29-19-12-11-18-27(29)30(36-32)25-16-9-6-10-17-25/h4-12,14-19,23,26,28,32H,1,13,20-22H2,2-3H3,(H2,35,39)(H,37,40)/t26-,28+,32?/m0/s1.

What are the key properties of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide?

(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 550.70 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69066764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).