[(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C31H42N2O10S2 — CID 73293033

About [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 73293033) has the molecular formula C31H42N2O10S2 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 73293033
• Molecular Formula: C31H42N2O10S2
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.23
• IUPAC Name: [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CS(=O)(=O)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
• InChI: InChI=1S/C31H42N2O10S2/c1-20(2)16-33(45(38,39)23-11-9-22(40-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)43-28-19-44(36,37)18-27-29(28)24-13-14-41-30(24)42-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25-,26+,27-,28+,29-,30+/m0/s1
• InChIKey: FMYDZFIJZAZYCA-PEIQIHAMSA-N
• XLogP: 2.21
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 73293033) is [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CS(=O)(=O)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1.

What is the InChIKey of [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is FMYDZFIJZAZYCA-PEIQIHAMSA-N. The full InChI is InChI=1S/C31H42N2O10S2/c1-20(2)16-33(45(38,39)23-11-9-22(40-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)43-28-19-44(36,37)18-27-29(28)24-13-14-41-30(24)42-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25-,26+,27-,28+,29-,30+/m0/s1.

What are the key properties of [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 666.82 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 73293033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).