N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C31H35Cl2N3O6S — CID 133194073

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133194073) has the molecular formula C31H35Cl2N3O6S and a molecular weight of 648.61 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133194073
• Molecular Formula: C31H35Cl2N3O6S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 647.16
• IUPAC Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C31H35Cl2N3O6S/c1-31(2,3)34-30(38)26(17-21-9-6-5-7-10-21)35(19-23-24(32)11-8-12-25(23)33)29(37)20-36(43(4,39)40)22-13-14-27-28(18-22)42-16-15-41-27/h5-14,18,26H,15-17,19-20H2,1-4H3,(H,34,38)
• InChIKey: NABZGNFYLRAMLS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133194073) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is NABZGNFYLRAMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6S/c1-31(2,3)34-30(38)26(17-21-9-6-5-7-10-21)35(19-23-24(32)11-8-12-25(23)33)29(37)20-36(43(4,39)40)22-13-14-27-28(18-22)42-16-15-41-27/h5-14,18,26H,15-17,19-20H2,1-4H3,(H,34,38).

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

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 648.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133194073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).