(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide

C27H39N3O8S2 — CID 54550060

About (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide

(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide (PubChem CID 54550060) has the molecular formula C27H39N3O8S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
• PubChem CID: 54550060
• Molecular Formula: C27H39N3O8S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.22
• IUPAC Name: (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)(C)S(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H39N3O8S2/c1-18(2)15-30(40(35,36)20-11-12-23-24(14-20)38-17-37-23)16-22(31)21(13-19-9-7-6-8-10-19)29-26(32)25(28)27(3,4)39(5,33)34/h6-12,14,18,21-22,25,31H,13,15-17,28H2,1-5H3,(H,29,32)/t21-,22+,25+/m0/s1
• InChIKey: ZJGYJHPQTJUHIB-SGIRGMQISA-N
• XLogP: 1.30
• TPSA: 165.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide?

The IUPAC name of (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide (CID 54550060) is (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)(C)S(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide?

The InChIKey is ZJGYJHPQTJUHIB-SGIRGMQISA-N. The full InChI is InChI=1S/C27H39N3O8S2/c1-18(2)15-30(40(35,36)20-11-12-23-24(14-20)38-17-37-23)16-22(31)21(13-19-9-7-6-8-10-19)29-26(32)25(28)27(3,4)39(5,33)34/h6-12,14,18,21-22,25,31H,13,15-17,28H2,1-5H3,(H,29,32)/t21-,22+,25+/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide?

(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide has a molecular weight of 597.76 g/mol, XLogP of 1.30, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide is sourced from PubChem (CID 54550060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).