methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate

C31H35F6N5O5S — CID 155805078

IUPACmethyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C31H35F6N5O5S/c1-17(2)25(28(46)47-3)41-24(43)16-38-26(44)23-10-7-11-42(23)27(45)22(12-18-8-5-4-6-9-18)40-29(48)39-21-14-19(30(32,33)34)13-20(15-21)31(35,36)37/h4-6,8-9,13-15,17,22-23,25H,7,10-12,16H2,1-3H3,(H,38,44)(H,41,43)(H2,39,40,48)/t22?,23-,25+/m1/s1
InChIKeyQTQOUDGQKLMTFG-OMQKAAQBSA-N
MW703.71 g/mol
LogP4.04
Rot. Bonds11

About methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 155805078) has the molecular formula C31H35F6N5O5S and a molecular weight of 703.71 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID155805078
Molecular FormulaC31H35F6N5O5S
Molecular Weight703.71 g/mol
Exact Mass703.23
IUPAC Namemethyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C31H35F6N5O5S/c1-17(2)25(28(46)47-3)41-24(43)16-38-26(44)23-10-7-11-42(23)27(45)22(12-18-8-5-4-6-9-18)40-29(48)39-21-14-19(30(32,33)34)13-20(15-21)31(35,36)37/h4-6,8-9,13-15,17,22-23,25H,7,10-12,16H2,1-3H3,(H,38,44)(H,41,43)(H2,39,40,48)/t22?,23-,25+/m1/s1
InChIKeyQTQOUDGQKLMTFG-OMQKAAQBSA-N
XLogP4.04
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.71
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
2-{3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4,4-difluoro-butyrylamino)-ethyl]-phenylamino}-butyric acid
CID 44393662
2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]anilino]butanoic acid
CID 507652
methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 5469459
methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate
CID 127042556
(2S,3S)-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pentanamide
CID 137640658
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 145976386
methyl (2S)-1-[(2S)-1-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 155805079
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]thiourea
CID 24896889
(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethylbutanamide
CID 25223335
(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide
CID 46243567
(2S)-N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 56601204

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate (CID 155805078) is methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is QTQOUDGQKLMTFG-OMQKAAQBSA-N. The full InChI is InChI=1S/C31H35F6N5O5S/c1-17(2)25(28(46)47-3)41-24(43)16-38-26(44)23-10-7-11-42(23)27(45)22(12-18-8-5-4-6-9-18)40-29(48)39-21-14-19(30(32,33)34)13-20(15-21)31(35,36)37/h4-6,8-9,13-15,17,22-23,25H,7,10-12,16H2,1-3H3,(H,38,44)(H,41,43)(H2,39,40,48)/t22?,23-,25+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 703.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2R)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 155805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).