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

C32H38ClN3O6S — CID 100626307

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

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100626307) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100626307
• Molecular Formula: C32H38ClN3O6S
• Molecular Weight: 628.19 g/mol
• Exact Mass: 627.22
• IUPAC Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C32H38ClN3O6S/c1-3-5-16-34-32(38)28(20-24-10-7-6-8-11-24)35(22-25-12-9-13-26(33)19-25)31(37)23-36(43(39,40)4-2)27-14-15-29-30(21-27)42-18-17-41-29/h6-15,19,21,28H,3-5,16-18,20,22-23H2,1-2H3,(H,34,38)/t28-/m0/s1
• InChIKey: DDAKHOQYQOTCOQ-NDEPHWFRSA-N
• XLogP: 4.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 100626307) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

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

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

The InChIKey is DDAKHOQYQOTCOQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-3-5-16-34-32(38)28(20-24-10-7-6-8-11-24)35(22-25-12-9-13-26(33)19-25)31(37)23-36(43(39,40)4-2)27-14-15-29-30(21-27)42-18-17-41-29/h6-15,19,21,28H,3-5,16-18,20,22-23H2,1-2H3,(H,34,38)/t28-/m0/s1.

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

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 628.19 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100626307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).