[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H40N2O9S — CID 56929731

IUPAC[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@H]3[C@@H](O2)O[C@@H]2CCO[C@H]32)cc1
InChIInChI=1S/C30H40N2O9S/c1-19(2)17-32(42(35,36)22-11-9-21(37-3)10-12-22)18-25(33)24(15-20-7-5-4-6-8-20)31-30(34)41-27-16-23-28-26(13-14-38-28)39-29(23)40-27/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,27-,28-,29-/m1/s1
InChIKeyLIWCXNOGMOCDFH-XTBUKPRSSA-N
MW604.72 g/mol
LogP2.92
Rot. Bonds12

About [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 56929731) has the molecular formula C30H40N2O9S and a molecular weight of 604.72 g/mol. Its IUPAC name is [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID56929731
Molecular FormulaC30H40N2O9S
Molecular Weight604.72 g/mol
Exact Mass604.25
IUPAC Name[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@H]3[C@@H](O2)O[C@@H]2CCO[C@H]32)cc1
InChIInChI=1S/C30H40N2O9S/c1-19(2)17-32(42(35,36)22-11-9-21(37-3)10-12-22)18-25(33)24(15-20-7-5-4-6-8-20)31-30(34)41-27-16-23-28-26(13-14-38-28)39-29(23)40-27/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,27-,28-,29-/m1/s1
InChIKeyLIWCXNOGMOCDFH-XTBUKPRSSA-N
XLogP2.92
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
[(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
[(1R,2R,6S,8S,12R)-5,7,10-trioxatricyclo[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 73292867
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 129190049
3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 118520877
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
[(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 71487058
[(3R,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 71487060
[(3aR,4S,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57411592

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 56929731) is [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-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]2C[C@H]3[C@@H](O2)O[C@@H]2CCO[C@H]32)cc1.
What is the InChIKey of [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is LIWCXNOGMOCDFH-XTBUKPRSSA-N. The full InChI is InChI=1S/C30H40N2O9S/c1-19(2)17-32(42(35,36)22-11-9-21(37-3)10-12-22)18-25(33)24(15-20-7-5-4-6-8-20)31-30(34)41-27-16-23-28-26(13-14-38-28)39-29(23)40-27/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 604.72 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56929731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).