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

C26H35N3O7S — CID 100521027

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

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100521027) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 100521027
• Molecular Formula: C26H35N3O7S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H35N3O7S/c1-5-12-27-26(31)19(3)28(17-20-8-7-9-22(15-20)34-4)25(30)18-29(37(32,33)6-2)21-10-11-23-24(16-21)36-14-13-35-23/h7-11,15-16,19H,5-6,12-14,17-18H2,1-4H3,(H,27,31)/t19-/m0/s1
• InChIKey: KYYFTEIZGXEJBM-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100521027) is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is KYYFTEIZGXEJBM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-5-12-27-26(31)19(3)28(17-20-8-7-9-22(15-20)34-4)25(30)18-29(37(32,33)6-2)21-10-11-23-24(16-21)36-14-13-35-23/h7-11,15-16,19H,5-6,12-14,17-18H2,1-4H3,(H,27,31)/t19-/m0/s1.

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

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 533.65 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100521027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).