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

C28H37N3O7S — CID 125059013

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

(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125059013) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 125059013
• Molecular Formula: C28H37N3O7S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H37N3O7S/c1-4-39(34,35)31(23-12-13-25-26(17-23)38-15-14-37-25)19-27(32)30(18-21-8-7-11-24(16-21)36-3)20(2)28(33)29-22-9-5-6-10-22/h7-8,11-13,16-17,20,22H,4-6,9-10,14-15,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1
• InChIKey: PNMQOHDUYZQDTJ-HXUWFJFHSA-N
• XLogP: 3.10
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125059013) is (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is PNMQOHDUYZQDTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-4-39(34,35)31(23-12-13-25-26(17-23)38-15-14-37-25)19-27(32)30(18-21-8-7-11-24(16-21)36-3)20(2)28(33)29-22-9-5-6-10-22/h7-8,11-13,16-17,20,22H,4-6,9-10,14-15,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1.

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

(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 559.69 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125059013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).