(2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C32H38ClN3O6S — CID 125082733

About (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125082733) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125082733
• Molecular Formula: C32H38ClN3O6S
• Molecular Weight: 628.19 g/mol
• Exact Mass: 627.22
• IUPAC Name: (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H38ClN3O6S/c1-4-43(39,40)36(27-13-14-29-30(19-27)42-16-15-41-29)22-31(37)35(21-25-11-8-12-26(33)17-25)28(32(38)34-20-23(2)3)18-24-9-6-5-7-10-24/h5-14,17,19,23,28H,4,15-16,18,20-22H2,1-3H3,(H,34,38)/t28-/m1/s1
• InChIKey: KWELGACSSGEGOT-MUUNZHRXSA-N
• XLogP: 4.68
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125082733) is (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2.

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

The InChIKey is KWELGACSSGEGOT-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-4-43(39,40)36(27-13-14-29-30(19-27)42-16-15-41-29)22-31(37)35(21-25-11-8-12-26(33)17-25)28(32(38)34-20-23(2)3)18-24-9-6-5-7-10-24/h5-14,17,19,23,28H,4,15-16,18,20-22H2,1-3H3,(H,34,38)/t28-/m1/s1.

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

(2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 628.19 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125082733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).