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

C28H39N3O7S — CID 125078296

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125078296) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 125078296
• Molecular Formula: C28H39N3O7S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.25
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C28H39N3O7S/c1-6-20(4)29-28(33)24(7-2)30(18-21-10-9-11-23(16-21)36-5)27(32)19-31(39(34,35)8-3)22-12-13-25-26(17-22)38-15-14-37-25/h9-13,16-17,20,24H,6-8,14-15,18-19H2,1-5H3,(H,29,33)/t20-,24-/m0/s1
• InChIKey: GCQWCOBWNGMDLO-RDPSFJRHSA-N
• XLogP: 3.34
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 125078296) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

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

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

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

The InChIKey is GCQWCOBWNGMDLO-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-6-20(4)29-28(33)24(7-2)30(18-21-10-9-11-23(16-21)36-5)27(32)19-31(39(34,35)8-3)22-12-13-25-26(17-22)38-15-14-37-25/h9-13,16-17,20,24H,6-8,14-15,18-19H2,1-5H3,(H,29,33)/t20-,24-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 561.70 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125078296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).