2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid

C39H41N3O6 — CID 70031173

IUPAC2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C39H41N3O6/c1-37(2,3)48-36(47)40-38(4,5)29-20-22-30(23-21-29)42-32-15-11-10-14-31(32)41(34(45)39(6,35(42)46)24-33(43)44)25-26-16-18-28(19-17-26)27-12-8-7-9-13-27/h7-23H,24-25H2,1-6H3,(H,40,47)(H,43,44)
InChIKeyGDNZATJTDJTGQU-UHFFFAOYSA-N
MW647.77 g/mol
LogP7.81
Rot. Bonds8

About 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid

2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid (PubChem CID 70031173) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid
PubChem CID70031173
Molecular FormulaC39H41N3O6
Molecular Weight647.77 g/mol
Exact Mass647.30
IUPAC Name2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C39H41N3O6/c1-37(2,3)48-36(47)40-38(4,5)29-20-22-30(23-21-29)42-32-15-11-10-14-31(32)41(34(45)39(6,35(42)46)24-33(43)44)25-26-16-18-28(19-17-26)27-12-8-7-9-13-27/h7-23H,24-25H2,1-6H3,(H,40,47)(H,43,44)
InChIKeyGDNZATJTDJTGQU-UHFFFAOYSA-N
XLogP7.81
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid (CID 70031173) is 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)c1ccc(N2C(=O)C(C)(CC(=O)O)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.
What is the InChIKey of 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid?
The InChIKey is GDNZATJTDJTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O6/c1-37(2,3)48-36(47)40-38(4,5)29-20-22-30(23-21-29)42-32-15-11-10-14-31(32)41(34(45)39(6,35(42)46)24-33(43)44)25-26-16-18-28(19-17-26)27-12-8-7-9-13-27/h7-23H,24-25H2,1-6H3,(H,40,47)(H,43,44).
What are the key properties of 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid?
2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid has a molecular weight of 647.77 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,5-benzodiazepin-3-yl]acetic acid is sourced from PubChem (CID 70031173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).