[(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

C31H42N2O9S — CID 73292867

IUPAC[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2COC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIInChI=1S/C31H42N2O9S/c1-20(2)16-33(43(36,37)23-11-9-22(38-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)42-28-19-39-18-27-29(28)24-13-14-40-30(24)41-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28+,29-,30+/m1/s1
InChIKeyZFMLVULNQHLHJT-FVKXMQIMSA-N
MW618.75 g/mol
LogP2.82
Rot. Bonds12

About [(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

[(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 (PubChem CID 73292867) has the molecular formula C31H42N2O9S and a molecular weight of 618.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID73292867
Molecular FormulaC31H42N2O9S
Molecular Weight618.75 g/mol
Exact Mass618.26
IUPAC Name[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2COC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
InChIInChI=1S/C31H42N2O9S/c1-20(2)16-33(43(36,37)23-11-9-22(38-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)42-28-19-39-18-27-29(28)24-13-14-40-30(24)41-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28+,29-,30+/m1/s1
InChIKeyZFMLVULNQHLHJT-FVKXMQIMSA-N
XLogP2.82
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
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
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438
[(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
[(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
[(3R,3aS,4R,6aR)-3-(methylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 91864558
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate
CID 59132292
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 5274616
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631484
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10392741
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;hydrate
CID 53259004

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2COC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is ZFMLVULNQHLHJT-FVKXMQIMSA-N. The full InChI is InChI=1S/C31H42N2O9S/c1-20(2)16-33(43(36,37)23-11-9-22(38-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)42-28-19-39-18-27-29(28)24-13-14-40-30(24)41-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28+,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 618.75 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 73292867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).