tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate

C29H36N4O7 — CID 19070840

About tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate

tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate (PubChem CID 19070840) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
• PubChem CID: 19070840
• Molecular Formula: C29H36N4O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.26
• IUPAC Name: tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
• SMILES: Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)OC(C)(C)C)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
• InChI: InChI=1S/C29H36N4O7/c1-18-11-10-12-19(15-18)30-27(38)31-24-25(36)32(16-22(34)39-28(2,3)4)20-13-8-9-14-21(20)33(26(24)37)17-23(35)40-29(5,6)7/h8-15,24H,16-17H2,1-7H3,(H2,30,31,38)
• InChIKey: POMRPHQHTPRLQW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate (CID 19070840) is tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate is Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)OC(C)(C)C)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1.

What is the InChIKey of tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate?

The InChIKey is POMRPHQHTPRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-18-11-10-12-19(15-18)30-27(38)31-24-25(36)32(16-22(34)39-28(2,3)4)20-13-8-9-14-21(20)33(26(24)37)17-23(35)40-29(5,6)7/h8-15,24H,16-17H2,1-7H3,(H2,30,31,38).

What are the key properties of tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate?

tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate has a molecular weight of 552.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 19070840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).