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

C27H35N3O7S — CID 132626148

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

N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132626148) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 132626148
• Molecular Formula: C27H35N3O7S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C27H35N3O7S/c1-19(27(32)28-21-8-4-5-9-21)29(17-20-7-6-10-23(15-20)35-2)26(31)18-30(38(3,33)34)22-11-12-24-25(16-22)37-14-13-36-24/h6-7,10-12,15-16,19,21H,4-5,8-9,13-14,17-18H2,1-3H3,(H,28,32)
• InChIKey: JNPRYVQXSGBXOM-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132626148) is N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

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

The canonical SMILES for N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1.

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

The InChIKey is JNPRYVQXSGBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7S/c1-19(27(32)28-21-8-4-5-9-21)29(17-20-7-6-10-23(15-20)35-2)26(31)18-30(38(3,33)34)22-11-12-24-25(16-22)37-14-13-36-24/h6-7,10-12,15-16,19,21H,4-5,8-9,13-14,17-18H2,1-3H3,(H,28,32).

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

N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 545.66 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132626148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).