(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

C42H44F7N5O4S — CID 139533182

IUPAC(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)53-34(27-15-16-31(43)35-28(27)17-18-52(35)54(32(22-59)37(55)56)38(57)58-39(3,4)5)29-21-51(40(6,7)36(29)50-53)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,55,56)/t32-/m0/s1
InChIKeyKGXUKQDFBWAKEO-YTTGMZPUSA-N
MW847.90 g/mol
LogP10.30
Rot. Bonds10

About (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 139533182) has the molecular formula C42H44F7N5O4S and a molecular weight of 847.90 g/mol. Its IUPAC name is (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID139533182
Molecular FormulaC42H44F7N5O4S
Molecular Weight847.90 g/mol
Exact Mass847.30
IUPAC Name(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)53-34(27-15-16-31(43)35-28(27)17-18-52(35)54(32(22-59)37(55)56)38(57)58-39(3,4)5)29-21-51(40(6,7)36(29)50-53)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,55,56)/t32-/m0/s1
InChIKeyKGXUKQDFBWAKEO-YTTGMZPUSA-N
XLogP10.30
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (CID 139533182) is (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is KGXUKQDFBWAKEO-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)53-34(27-15-16-31(43)35-28(27)17-18-52(35)54(32(22-59)37(55)56)38(57)58-39(3,4)5)29-21-51(40(6,7)36(29)50-53)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,55,56)/t32-/m0/s1.
What are the key properties of (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 847.90 g/mol, XLogP of 10.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 139533182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).