[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate

C35H50FN5O18S — CID 91429384

IUPAC[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2C(O)(O)c3cccc(F)c3C2(O)O)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(O)C(O)(O)C2(O)O)CC1C
InChIInChI=1S/C35H50FN5O18S/c1-6-7-8-9-13-21(37-27(45)59-29(3,4)5)25(43)40-16-18(58-28(46)41-31(47,48)19-11-10-12-20(36)23(19)32(41,49)50)14-22(40)24(42)38-30(15-17(30)2)26(44)39-60(56,57)35(55)33(51,52)34(35,53)54/h10-12,17-18,21-22,47-55H,6-9,13-16H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)
InChIKeyMASWSTRFZMJFFM-UHFFFAOYSA-N
MW879.87 g/mol
LogP-3.29
Rot. Bonds13

About [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate

[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate (PubChem CID 91429384) has the molecular formula C35H50FN5O18S and a molecular weight of 879.87 g/mol. Its IUPAC name is [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate.

Molecular Properties

Compound Name[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
PubChem CID91429384
Molecular FormulaC35H50FN5O18S
Molecular Weight879.87 g/mol
Exact Mass879.29
IUPAC Name[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2C(O)(O)c3cccc(F)c3C2(O)O)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(O)C(O)(O)C2(O)O)CC1C
InChIInChI=1S/C35H50FN5O18S/c1-6-7-8-9-13-21(37-27(45)59-29(3,4)5)25(43)40-16-18(58-28(46)41-31(47,48)19-11-10-12-20(36)23(19)32(41,49)50)14-22(40)24(42)38-30(15-17(30)2)26(44)39-60(56,57)35(55)33(51,52)34(35,53)54/h10-12,17-18,21-22,47-55H,6-9,13-16H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)
InChIKeyMASWSTRFZMJFFM-UHFFFAOYSA-N
XLogP-3.29
TPSA362.59 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.87
LogP ≤ 5-3.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?
The IUPAC name of [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate (CID 91429384) is [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate.
What is the SMILES notation for [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?
The canonical SMILES for [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate is CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2C(O)(O)c3cccc(F)c3C2(O)O)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(O)C(O)(O)C2(O)O)CC1C.
What is the InChIKey of [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?
The InChIKey is MASWSTRFZMJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN5O18S/c1-6-7-8-9-13-21(37-27(45)59-29(3,4)5)25(43)40-16-18(58-28(46)41-31(47,48)19-11-10-12-20(36)23(19)32(41,49)50)14-22(40)24(42)38-30(15-17(30)2)26(44)39-60(56,57)35(55)33(51,52)34(35,53)54/h10-12,17-18,21-22,47-55H,6-9,13-16H2,1-5H3,(H,37,45)(H,38,42)(H,39,44).
What are the key properties of [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?
[5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate has a molecular weight of 879.87 g/mol, XLogP of -3.29, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-methyl-1-[(1,2,2,3,3-pentahydroxycyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate is sourced from PubChem (CID 91429384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).