methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate

C29H30N4O7 — CID 57174346

About methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate

methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate (PubChem CID 57174346) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate
• PubChem CID: 57174346
• Molecular Formula: C29H30N4O7
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.21
• IUPAC Name: methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3CC3)c3ccccc3N(CC(=O)C3CC3)C2=O)c1
• InChI: InChI=1S/C29H30N4O7/c1-40-25(36)14-17-5-4-6-20(13-17)30-29(39)31-26-27(37)32(15-23(34)18-9-10-18)21-7-2-3-8-22(21)33(28(26)38)16-24(35)19-11-12-19/h2-8,13,18-19,26H,9-12,14-16H2,1H3,(H2,30,31,39)
• InChIKey: WCWGXTHPDQMVJX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.23
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 methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate (CID 57174346) is methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3CC3)c3ccccc3N(CC(=O)C3CC3)C2=O)c1.

What is the InChIKey of methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate?

The InChIKey is WCWGXTHPDQMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-40-25(36)14-17-5-4-6-20(13-17)30-29(39)31-26-27(37)32(15-23(34)18-9-10-18)21-7-2-3-8-22(21)33(28(26)38)16-24(35)19-11-12-19/h2-8,13,18-19,26H,9-12,14-16H2,1H3,(H2,30,31,39).

What are the key properties of methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate?

methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate has a molecular weight of 546.58 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 57174346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).