methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

C37H50F3N7O7S — CID 122521360

IUPACmethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ncc(C(F)(F)F)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3CC4CCN3CC4)CC2)OC(C)=O)n1
InChIInChI=1S/C37H50F3N7O7S/c1-20(2)27(46(5)35(52)36(9-10-36)45-32(50)28-14-23-7-11-47(28)12-8-23)16-29(54-22(4)48)33-44-26(19-55-33)31(49)43-25(13-21(3)34(51)53-6)15-30-41-17-24(18-42-30)37(38,39)40/h17-21,23,25,27-29H,7-16H2,1-6H3,(H,43,49)(H,45,50)/t21-,25+,27+,28+,29+/m0/s1
InChIKeyBMBIPVOTAZTTPS-JBOGGYFWSA-N
MW793.91 g/mol
LogP4.10
Rot. Bonds16

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (PubChem CID 122521360) has the molecular formula C37H50F3N7O7S and a molecular weight of 793.91 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
PubChem CID122521360
Molecular FormulaC37H50F3N7O7S
Molecular Weight793.91 g/mol
Exact Mass793.34
IUPAC Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ncc(C(F)(F)F)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3CC4CCN3CC4)CC2)OC(C)=O)n1
InChIInChI=1S/C37H50F3N7O7S/c1-20(2)27(46(5)35(52)36(9-10-36)45-32(50)28-14-23-7-11-47(28)12-8-23)16-29(54-22(4)48)33-44-26(19-55-33)31(49)43-25(13-21(3)34(51)53-6)15-30-41-17-24(18-42-30)37(38,39)40/h17-21,23,25,27-29H,7-16H2,1-6H3,(H,43,49)(H,45,50)/t21-,25+,27+,28+,29+/m0/s1
InChIKeyBMBIPVOTAZTTPS-JBOGGYFWSA-N
XLogP4.10
TPSA173.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate (CID 122521360) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ncc(C(F)(F)F)cn1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3CC4CCN3CC4)CC2)OC(C)=O)n1.
What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
The InChIKey is BMBIPVOTAZTTPS-JBOGGYFWSA-N. The full InChI is InChI=1S/C37H50F3N7O7S/c1-20(2)27(46(5)35(52)36(9-10-36)45-32(50)28-14-23-7-11-47(28)12-8-23)16-29(54-22(4)48)33-44-26(19-55-33)31(49)43-25(13-21(3)34(51)53-6)15-30-41-17-24(18-42-30)37(38,39)40/h17-21,23,25,27-29H,7-16H2,1-6H3,(H,43,49)(H,45,50)/t21-,25+,27+,28+,29+/m0/s1.
What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate?
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate has a molecular weight of 793.91 g/mol, XLogP of 4.10, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[1-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]cyclopropanecarbonyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 122521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).