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

C40H42N4O4 — CID 69063028

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

(2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 69063028) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• PubChem CID: 69063028
• Molecular Formula: C40H42N4O4
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.32
• IUPAC Name: (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(Oc3ccccc3)c2)C1=O
• InChI: InChI=1S/C40H42N4O4/c1-2-13-33(38(41)45)34(25-28-14-11-15-28)39(46)42-35-27-43(30-17-5-3-6-18-30)36-22-9-10-23-37(36)44(40(35)47)26-29-16-12-21-32(24-29)48-31-19-7-4-8-20-31/h2-10,12,16-24,28,33-35H,1,11,13-15,25-27H2,(H2,41,45)(H,42,46)/t33-,34+,35?/m0/s1
• InChIKey: YHJBFZFIFQIWCW-GWDKEWMYSA-N
• XLogP: 7.13
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	7.13
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,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide (CID 69063028) is (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide.

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

The canonical SMILES for (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(Oc3ccccc3)c2)C1=O.

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

The InChIKey is YHJBFZFIFQIWCW-GWDKEWMYSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-2-13-33(38(41)45)34(25-28-14-11-15-28)39(46)42-35-27-43(30-17-5-3-6-18-30)36-22-9-10-23-37(36)44(40(35)47)26-29-16-12-21-32(24-29)48-31-19-7-4-8-20-31/h2-10,12,16-24,28,33-35H,1,11,13-15,25-27H2,(H2,41,45)(H,42,46)/t33-,34+,35?/m0/s1.

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

(2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 642.80 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69063028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).