3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C28H26BrN5O6 — CID 20616356

About 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 20616356) has the molecular formula C28H26BrN5O6 and a molecular weight of 608.45 g/mol. Its IUPAC name is 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 20616356
• Molecular Formula: C28H26BrN5O6
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.11
• IUPAC Name: 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NC(=O)Cc3ccc(NC(=O)Nc4ccccc4Br)cc3)ccc21
• InChI: InChI=1S/C28H26BrN5O6/c1-33-23-11-10-19(15-20(23)27(39)34(16-25(33)36)13-12-26(37)38)30-24(35)14-17-6-8-18(9-7-17)31-28(40)32-22-5-3-2-4-21(22)29/h2-11,15H,12-14,16H2,1H3,(H,30,35)(H,37,38)(H2,31,32,40)
• InChIKey: UTJALVXNWJPYLK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 20616356) is 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NC(=O)Cc3ccc(NC(=O)Nc4ccccc4Br)cc3)ccc21.

What is the InChIKey of 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is UTJALVXNWJPYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O6/c1-33-23-11-10-19(15-20(23)27(39)34(16-25(33)36)13-12-26(37)38)30-24(35)14-17-6-8-18(9-7-17)31-28(40)32-22-5-3-2-4-21(22)29/h2-11,15H,12-14,16H2,1H3,(H,30,35)(H,37,38)(H2,31,32,40).

What are the key properties of 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 608.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 20616356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).