2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid

C37H33N5O5 — CID 67694360

About 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid

2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 67694360) has the molecular formula C37H33N5O5 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid
• PubChem CID: 67694360
• Molecular Formula: C37H33N5O5
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid
• SMILES: CC(C)C(C(N)=O)(c1ccccc1)N1C(=O)C(NC(=O)c2cc3ccccc3n2CC(=O)O)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C37H33N5O5/c1-23(2)37(36(38)47,26-16-7-4-8-17-26)42-29-20-12-10-18-27(29)32(24-13-5-3-6-14-24)39-33(35(42)46)40-34(45)30-21-25-15-9-11-19-28(25)41(30)22-31(43)44/h3-21,23,33H,22H2,1-2H3,(H2,38,47)(H,40,45)(H,43,44)
• InChIKey: DRYNXCXMJNBPPP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 147.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid (CID 67694360) is 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid is CC(C)C(C(N)=O)(c1ccccc1)N1C(=O)C(NC(=O)c2cc3ccccc3n2CC(=O)O)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid?

The InChIKey is DRYNXCXMJNBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O5/c1-23(2)37(36(38)47,26-16-7-4-8-17-26)42-29-20-12-10-18-27(29)32(24-13-5-3-6-14-24)39-33(35(42)46)40-34(45)30-21-25-15-9-11-19-28(25)41(30)22-31(43)44/h3-21,23,33H,22H2,1-2H3,(H2,38,47)(H,40,45)(H,43,44).

What are the key properties of 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid?

2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 627.70 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67694360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).