bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate

C48H44N6O8S2 — CID 70524700

About bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate

bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate (PubChem CID 70524700) has the molecular formula C48H44N6O8S2 and a molecular weight of 897.05 g/mol. Its IUPAC name is bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate
• PubChem CID: 70524700
• Molecular Formula: C48H44N6O8S2
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.27
• IUPAC Name: bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate
• SMILES: CN1c2ccccc2C(c2ccccc2)=NCC1(OC(=O)C(O)C(O)C(=O)OC1(C(N)C(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc2N1C)C(N)C(=O)c1cccs1
• InChI: InChI=1S/C48H44N6O8S2/c1-53-33-21-11-9-19-31(33)37(29-15-5-3-6-16-29)51-27-47(53,43(49)39(55)35-23-13-25-63-35)61-45(59)41(57)42(58)46(60)62-48(44(50)40(56)36-24-14-26-64-36)28-52-38(30-17-7-4-8-18-30)32-20-10-12-22-34(32)54(48)2/h3-26,41-44,57-58H,27-28,49-50H2,1-2H3
• InChIKey: NZQIOIQEGCNTIW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 210.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate?

The IUPAC name of bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate (CID 70524700) is bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate.

What is the SMILES notation for bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate?

The canonical SMILES for bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate is CN1c2ccccc2C(c2ccccc2)=NCC1(OC(=O)C(O)C(O)C(=O)OC1(C(N)C(=O)c2cccs2)CN=C(c2ccccc2)c2ccccc2N1C)C(N)C(=O)c1cccs1.

What is the InChIKey of bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate?

The InChIKey is NZQIOIQEGCNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N6O8S2/c1-53-33-21-11-9-19-31(33)37(29-15-5-3-6-16-29)51-27-47(53,43(49)39(55)35-23-13-25-63-35)61-45(59)41(57)42(58)46(60)62-48(44(50)40(56)36-24-14-26-64-36)28-52-38(30-17-7-4-8-18-30)32-20-10-12-22-34(32)54(48)2/h3-26,41-44,57-58H,27-28,49-50H2,1-2H3.

What are the key properties of bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate?

bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate has a molecular weight of 897.05 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(1-amino-2-oxo-2-thiophen-2-ylethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 70524700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).