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

C27H37N3O7S — CID 125086181

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125086181) has the molecular formula C27H37N3O7S and a molecular weight of 547.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)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(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 125086181
• Molecular Formula: C27H37N3O7S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.24
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)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(C)(=O)=O
• InChI: InChI=1S/C27H37N3O7S/c1-6-19(3)28-27(32)23(7-2)29(17-20-9-8-10-22(15-20)35-4)26(31)18-30(38(5,33)34)21-11-12-24-25(16-21)37-14-13-36-24/h8-12,15-16,19,23H,6-7,13-14,17-18H2,1-5H3,(H,28,32)/t19-,23-/m0/s1
• InChIKey: JCVPPUGUDYLESL-CVDCTZTESA-N
• XLogP: 2.95
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	2.95
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(methylsulfonyl)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(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 125086181) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)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(methylsulfonyl)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(methylsulfonyl)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(C)(=O)=O.

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

The InChIKey is JCVPPUGUDYLESL-CVDCTZTESA-N. The full InChI is InChI=1S/C27H37N3O7S/c1-6-19(3)28-27(32)23(7-2)29(17-20-9-8-10-22(15-20)35-4)26(31)18-30(38(5,33)34)21-11-12-24-25(16-21)37-14-13-36-24/h8-12,15-16,19,23H,6-7,13-14,17-18H2,1-5H3,(H,28,32)/t19-,23-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 547.67 g/mol, XLogP of 2.95, 12 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(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125086181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).