[(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

C29H40N2O8S — CID 118039554

About [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

[(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 118039554) has the molecular formula C29H40N2O8S and a molecular weight of 576.71 g/mol. Its IUPAC name is [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 118039554
• Molecular Formula: C29H40N2O8S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.25
• IUPAC Name: [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-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]2CCO[C@H]3COC[C@@H]32)cc1
• InChI: InChI=1S/C29H40N2O8S/c1-20(2)16-30(40(35,36)23-11-9-22(37-3)10-12-23)17-27(32)26(15-21-7-5-4-6-8-21)31(29(33)34)25-13-14-39-28-19-38-18-24(25)28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,33,34)/t24-,25+,26+,27+,28+/m1/s1
• InChIKey: WZHXUCIMASWXKI-ABTFIVDISA-N
• XLogP: 3.10
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 118039554) is [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-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]2CCO[C@H]3COC[C@@H]32)cc1.

What is the InChIKey of [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is WZHXUCIMASWXKI-ABTFIVDISA-N. The full InChI is InChI=1S/C29H40N2O8S/c1-20(2)16-30(40(35,36)23-11-9-22(37-3)10-12-23)17-27(32)26(15-21-7-5-4-6-8-21)31(29(33)34)25-13-14-39-28-19-38-18-24(25)28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,33,34)/t24-,25+,26+,27+,28+/m1/s1.

What are the key properties of [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

[(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 576.71 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 118039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).