methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate

C31H43N3O9S — CID 56844258

IUPACmethyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CO[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@H]12
InChIInChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1
InChIKeyXXQYXAWGNBWMGJ-YZGPKJBYSA-N
MW633.76 g/mol
LogP2.94
Rot. Bonds13

About methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate

methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate (PubChem CID 56844258) has the molecular formula C31H43N3O9S and a molecular weight of 633.76 g/mol. Its IUPAC name is methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
PubChem CID56844258
Molecular FormulaC31H43N3O9S
Molecular Weight633.76 g/mol
Exact Mass633.27
IUPAC Namemethyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CO[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@H]12
InChIInChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1
InChIKeyXXQYXAWGNBWMGJ-YZGPKJBYSA-N
XLogP2.94
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.76
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate (CID 56844258) is methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate is COC(=O)N[C@@H]1CO[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@H]12.
What is the InChIKey of methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate?
The InChIKey is XXQYXAWGNBWMGJ-YZGPKJBYSA-N. The full InChI is InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1.
What are the key properties of methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate?
methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate has a molecular weight of 633.76 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate is sourced from PubChem (CID 56844258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).