(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide

C31H51F6N5O3SSi — CID 171778829

IUPAC(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc([C@H](NC[C@H](N)CC(F)(F)F)C3CC3)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C31H51F6N5O3SSi/c1-28(2,3)46(43)41-24(18-45-29(4,5)31(35,36)37)27-40-23-15-21(11-12-25(23)42(27)19-44-13-14-47(6,7)8)26(20-9-10-20)39-17-22(38)16-30(32,33)34/h11-12,15,20,22,24,26,39,41H,9-10,13-14,16-19,38H2,1-8H3/t22-,24+,26-,46-/m1/s1
InChIKeyPAPDGZQTAYNZOZ-SDCBFPELSA-N
MW715.92 g/mol
LogP7.12
Rot. Bonds17

About (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide (PubChem CID 171778829) has the molecular formula C31H51F6N5O3SSi and a molecular weight of 715.92 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
PubChem CID171778829
Molecular FormulaC31H51F6N5O3SSi
Molecular Weight715.92 g/mol
Exact Mass715.34
IUPAC Name(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc([C@H](NC[C@H](N)CC(F)(F)F)C3CC3)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C31H51F6N5O3SSi/c1-28(2,3)46(43)41-24(18-45-29(4,5)31(35,36)37)27-40-23-15-21(11-12-25(23)42(27)19-44-13-14-47(6,7)8)26(20-9-10-20)39-17-22(38)16-30(32,33)34/h11-12,15,20,22,24,26,39,41H,9-10,13-14,16-19,38H2,1-8H3/t22-,24+,26-,46-/m1/s1
InChIKeyPAPDGZQTAYNZOZ-SDCBFPELSA-N
XLogP7.12
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide (CID 171778829) is (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2cc([C@H](NC[C@H](N)CC(F)(F)F)C3CC3)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PAPDGZQTAYNZOZ-SDCBFPELSA-N. The full InChI is InChI=1S/C31H51F6N5O3SSi/c1-28(2,3)46(43)41-24(18-45-29(4,5)31(35,36)37)27-40-23-15-21(11-12-25(23)42(27)19-44-13-14-47(6,7)8)26(20-9-10-20)39-17-22(38)16-30(32,33)34/h11-12,15,20,22,24,26,39,41H,9-10,13-14,16-19,38H2,1-8H3/t22-,24+,26-,46-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 715.92 g/mol, XLogP of 7.12, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).