[4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate

C41H39N5O7S — CID 51351830

About [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate

[4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate (PubChem CID 51351830) has the molecular formula C41H39N5O7S and a molecular weight of 745.86 g/mol. Its IUPAC name is [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate
• PubChem CID: 51351830
• Molecular Formula: C41H39N5O7S
• Molecular Weight: 745.86 g/mol
• Exact Mass: 745.26
• IUPAC Name: [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate
• SMILES: COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1
• InChIKey: GAZNDTRYZUUOKB-MGBGTMOVSA-N
• XLogP: 6.61
• TPSA: 136.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.86
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate?

The IUPAC name of [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate (CID 51351830) is [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate.

What is the SMILES notation for [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate?

The canonical SMILES for [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate is COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1.

What is the InChIKey of [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate?

The InChIKey is GAZNDTRYZUUOKB-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1.

What are the key properties of [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate?

[4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate has a molecular weight of 745.86 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate is sourced from PubChem (CID 51351830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).