[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

C29H42N2O8S2 — CID 57363441

About [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57363441) has the molecular formula C29H42N2O8S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57363441
• Molecular Formula: C29H42N2O8S2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.24
• IUPAC Name: [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)cc1
• InChI: InChI=1S/C29H42N2O8S2/c1-20(2)18-30(41(37,38)24-13-11-23(39-5)12-14-24)19-27(32)26(17-22-9-7-6-8-10-22)31(29(33)34)25-15-16-40(35,36)28(25)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,33,34)/t25-,26+,27-,28-/m1/s1
• InChIKey: BRNJRHKXTIZPRU-JUDWXZBOSA-N
• XLogP: 3.51
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 57363441) is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)cc1.

What is the InChIKey of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is BRNJRHKXTIZPRU-JUDWXZBOSA-N. The full InChI is InChI=1S/C29H42N2O8S2/c1-20(2)18-30(41(37,38)24-13-11-23(39-5)12-14-24)19-27(32)26(17-22-9-7-6-8-10-22)31(29(33)34)25-15-16-40(35,36)28(25)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,33,34)/t25-,26+,27-,28-/m1/s1.

What are the key properties of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 610.80 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57363441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).