(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H36BrN3O6S — CID 125102406

About (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125102406) has the molecular formula C32H36BrN3O6S and a molecular weight of 670.63 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125102406
• Molecular Formula: C32H36BrN3O6S
• Molecular Weight: 670.63 g/mol
• Exact Mass: 669.15
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H36BrN3O6S/c1-43(39,40)36(27-14-15-29-30(20-27)42-17-16-41-29)22-31(37)35(21-24-10-7-11-25(33)18-24)28(19-23-8-3-2-4-9-23)32(38)34-26-12-5-6-13-26/h2-4,7-11,14-15,18,20,26,28H,5-6,12-13,16-17,19,21-22H2,1H3,(H,34,38)/t28-/m1/s1
• InChIKey: VTBOUFPUPHCAFI-MUUNZHRXSA-N
• XLogP: 4.69
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125102406) is (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is VTBOUFPUPHCAFI-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36BrN3O6S/c1-43(39,40)36(27-14-15-29-30(20-27)42-17-16-41-29)22-31(37)35(21-24-10-7-11-25(33)18-24)28(19-23-8-3-2-4-9-23)32(38)34-26-12-5-6-13-26/h2-4,7-11,14-15,18,20,26,28H,5-6,12-13,16-17,19,21-22H2,1H3,(H,34,38)/t28-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125102406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).