[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

C30H42N2O8S — CID 57375158

About [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (PubChem CID 57375158) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• PubChem CID: 57375158
• Molecular Formula: C30H42N2O8S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.27
• IUPAC Name: [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• SMILES: CCC(CCC(C)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C30H42N2O8S/c1-4-23(11-10-22(2)33)19-31(41(37,38)27-14-12-26(39-3)13-15-27)20-29(34)28(18-24-8-6-5-7-9-24)32(30(35)36)25-16-17-40-21-25/h5-9,12-15,23,25,28-29,34H,4,10-11,16-21H2,1-3H3,(H,35,36)/t23?,25-,28-,29+/m0/s1
• InChIKey: RCGTUQUEHKVMGI-YBGCALOHSA-N
• XLogP: 3.82
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (CID 57375158) is [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is CCC(CCC(C)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

The InChIKey is RCGTUQUEHKVMGI-YBGCALOHSA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-4-23(11-10-22(2)33)19-31(41(37,38)27-14-12-26(39-3)13-15-27)20-29(34)28(18-24-8-6-5-7-9-24)32(30(35)36)25-16-17-40-21-25/h5-9,12-15,23,25,28-29,34H,4,10-11,16-21H2,1-3H3,(H,35,36)/t23?,25-,28-,29+/m0/s1.

What are the key properties of [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid?

[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid has a molecular weight of 590.74 g/mol, XLogP of 3.82, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is sourced from PubChem (CID 57375158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).