(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C38H43F4N5O7S — CID 172617882

IUPAC(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc(CCNC(=O)OC(C)(C)C)c2n1C
InChIInChI=1S/C38H43F4N5O7S/c1-21-44-31-20-26(18-23(33(31)46(21)5)16-17-43-36(51)54-37(2,3)4)55(52,53)47(6)25-13-10-22(11-14-25)27-8-7-9-28(32(27)35(49)50)34(48)45-30-15-12-24(19-29(30)39)38(40,41)42/h10-15,18-20,27-28,32H,7-9,16-17H2,1-6H3,(H,43,51)(H,45,48)(H,49,50)/t27-,28?,32-/m1/s1
InChIKeyXRGFGUMTUNSCGK-WPCYSFNWSA-N
MW789.85 g/mol
LogP7.16
Rot. Bonds10

About (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172617882) has the molecular formula C38H43F4N5O7S and a molecular weight of 789.85 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172617882
Molecular FormulaC38H43F4N5O7S
Molecular Weight789.85 g/mol
Exact Mass789.28
IUPAC Name(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc(CCNC(=O)OC(C)(C)C)c2n1C
InChIInChI=1S/C38H43F4N5O7S/c1-21-44-31-20-26(18-23(33(31)46(21)5)16-17-43-36(51)54-37(2,3)4)55(52,53)47(6)25-13-10-22(11-14-25)27-8-7-9-28(32(27)35(49)50)34(48)45-30-15-12-24(19-29(30)39)38(40,41)42/h10-15,18-20,27-28,32H,7-9,16-17H2,1-6H3,(H,43,51)(H,45,48)(H,49,50)/t27-,28?,32-/m1/s1
InChIKeyXRGFGUMTUNSCGK-WPCYSFNWSA-N
XLogP7.16
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172617882) is (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc(CCNC(=O)OC(C)(C)C)c2n1C.
What is the InChIKey of (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XRGFGUMTUNSCGK-WPCYSFNWSA-N. The full InChI is InChI=1S/C38H43F4N5O7S/c1-21-44-31-20-26(18-23(33(31)46(21)5)16-17-43-36(51)54-37(2,3)4)55(52,53)47(6)25-13-10-22(11-14-25)27-8-7-9-28(32(27)35(49)50)34(48)45-30-15-12-24(19-29(30)39)38(40,41)42/h10-15,18-20,27-28,32H,7-9,16-17H2,1-6H3,(H,43,51)(H,45,48)(H,49,50)/t27-,28?,32-/m1/s1.
What are the key properties of (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 789.85 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172617882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).