3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H43N3O8S — CID 118521017

IUPAC3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OCC3C5C4)cc2)o1
InChIInChI=1S/C34H43N3O8S/c1-4-31-35-16-30(44-31)23-10-12-25(13-11-23)46(40,41)37(17-21(2)3)18-29(38)28(14-22-8-6-5-7-9-22)36-34(39)45-32-24-15-26-27(32)20-43-33(26)42-19-24/h5-13,16,21,24,26-29,32-33,38H,4,14-15,17-20H2,1-3H3,(H,36,39)/t24?,26?,27?,28-,29+,32?,33?/m0/s1
InChIKeyHCXYGYKVNLIBHT-ZIWXPSPKSA-N
MW653.80 g/mol
LogP4.26
Rot. Bonds13

About 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 118521017) has the molecular formula C34H43N3O8S and a molecular weight of 653.80 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID118521017
Molecular FormulaC34H43N3O8S
Molecular Weight653.80 g/mol
Exact Mass653.28
IUPAC Name3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OCC3C5C4)cc2)o1
InChIInChI=1S/C34H43N3O8S/c1-4-31-35-16-30(44-31)23-10-12-25(13-11-23)46(40,41)37(17-21(2)3)18-29(38)28(14-22-8-6-5-7-9-22)36-34(39)45-32-24-15-26-27(32)20-43-33(26)42-19-24/h5-13,16,21,24,26-29,32-33,38H,4,14-15,17-20H2,1-3H3,(H,36,39)/t24?,26?,27?,28-,29+,32?,33?/m0/s1
InChIKeyHCXYGYKVNLIBHT-ZIWXPSPKSA-N
XLogP4.26
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

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
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123655791
2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
CID 154650171
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;hydrate
CID 160878109
(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
[(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
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 126734187
[(3R,3aS,6aR)-3,5,5-trideuterio-2,3a,4,6a-tetrahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 46194229
[(3aS,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;ethanol
CID 176519927
[(3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 90825723

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 118521017) is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OCC3C5C4)cc2)o1.
What is the InChIKey of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is HCXYGYKVNLIBHT-ZIWXPSPKSA-N. The full InChI is InChI=1S/C34H43N3O8S/c1-4-31-35-16-30(44-31)23-10-12-25(13-11-23)46(40,41)37(17-21(2)3)18-29(38)28(14-22-8-6-5-7-9-22)36-34(39)45-32-24-15-26-27(32)20-43-33(26)42-19-24/h5-13,16,21,24,26-29,32-33,38H,4,14-15,17-20H2,1-3H3,(H,36,39)/t24?,26?,27?,28-,29+,32?,33?/m0/s1.
What are the key properties of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 653.80 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118521017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).