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

C39H40N4O4 — CID 58754606

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

(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 58754606) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• PubChem CID: 58754606
• Molecular Formula: C39H40N4O4
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.30
• IUPAC Name: (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)C(CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(Oc3ccccc3)c2)C1=O
• InChI: InChI=1S/C39H40N4O4/c1-4-14-31(36(40)44)33(23-26(2)3)38(45)42-37-39(46)43(25-27-15-13-20-30(24-27)47-29-18-9-6-10-19-29)34-22-12-11-21-32(34)35(41-37)28-16-7-5-8-17-28/h4-13,15-22,24,26,31,33,37H,1,14,23,25H2,2-3H3,(H2,40,44)(H,42,45)/t31-,33?,37?/m0/s1
• InChIKey: UJWICLFXHZHGBT-FQGHVQFBSA-N
• XLogP: 6.65
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (CID 58754606) is (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

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

The canonical SMILES for (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)C(CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(Oc3ccccc3)c2)C1=O.

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

The InChIKey is UJWICLFXHZHGBT-FQGHVQFBSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-4-14-31(36(40)44)33(23-26(2)3)38(45)42-37-39(46)43(25-27-15-13-20-30(24-27)47-29-18-9-6-10-19-29)34-22-12-11-21-32(34)35(41-37)28-16-7-5-8-17-28/h4-13,15-22,24,26,31,33,37H,1,14,23,25H2,2-3H3,(H2,40,44)(H,42,45)/t31-,33?,37?/m0/s1.

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

(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 628.77 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 58754606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).