(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride

C111H162Cl2F12N18O19 — CID 158237192

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CNC1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)CC1.Cl.Cl
InChIInChI=1S/C32H48F3N5O6.C32H46F3N5O6.C27H38F3N5O4.C20H28F3N3O3.2ClH/c2*1-20(2)25(37-29(44)39-17-14-22(15-18-39)38(6)30(45)46-31(3,4)5)28(43)40-16-10-13-24(40)27(42)36-23(26(41)32(33,34)35)19-21-11-8-7-9-12-21;1-17(2)22(33-26(39)34-14-11-19(31-3)12-15-34)25(38)35-13-7-10-21(35)24(37)32-20(23(36)27(28,29)30)16-18-8-5-4-6-9-18;1-12(2)16(24)19(29)26-10-6-9-15(26)18(28)25-14(17(27)20(21,22)23)11-13-7-4-3-5-8-13;;/h7-9,11-12,20,22-26,41H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);7-9,11-12,20,22-25H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);4-6,8-9,17,19-22,31H,7,10-16H2,1-3H3,(H,32,37)(H,33,39);3-5,7-8,12,14-17,27H,6,9-11,24H2,1-2H3,(H,25,28);2*1H/t23-,24-,25-,26-;23-,24-,25-;20-,21-,22-;14-,15-,16-,17-;;/m0000../s1
InChIKeyWSAWOADDFCJKEU-GHHCRNINSA-N
MW2351.51 g/mol
LogP12.30
Rot. Bonds34

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride (PubChem CID 158237192) has the molecular formula C111H162Cl2F12N18O19 and a molecular weight of 2351.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride
PubChem CID158237192
Molecular FormulaC111H162Cl2F12N18O19
Molecular Weight2351.51 g/mol
Exact Mass2349.14
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CNC1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)CC1.Cl.Cl
InChIInChI=1S/C32H48F3N5O6.C32H46F3N5O6.C27H38F3N5O4.C20H28F3N3O3.2ClH/c2*1-20(2)25(37-29(44)39-17-14-22(15-18-39)38(6)30(45)46-31(3,4)5)28(43)40-16-10-13-24(40)27(42)36-23(26(41)32(33,34)35)19-21-11-8-7-9-12-21;1-17(2)22(33-26(39)34-14-11-19(31-3)12-15-34)25(38)35-13-7-10-21(35)24(37)32-20(23(36)27(28,29)30)16-18-8-5-4-6-9-18;1-12(2)16(24)19(29)26-10-6-9-15(26)18(28)25-14(17(27)20(21,22)23)11-13-7-4-3-5-8-13;;/h7-9,11-12,20,22-26,41H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);7-9,11-12,20,22-25H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);4-6,8-9,17,19-22,31H,7,10-16H2,1-3H3,(H,32,37)(H,33,39);3-5,7-8,12,14-17,27H,6,9-11,24H2,1-2H3,(H,25,28);2*1H/t23-,24-,25-,26-;23-,24-,25-;20-,21-,22-;14-,15-,16-,17-;;/m0000../s1
InChIKeyWSAWOADDFCJKEU-GHHCRNINSA-N
XLogP12.30
TPSA466.39 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.51
LogP ≤ 512.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide
CID 59985250
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide
CID 139733856
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate
CID 142118256
tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70064595
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 67905238
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride (CID 158237192) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.CNC1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride?
The InChIKey is WSAWOADDFCJKEU-GHHCRNINSA-N. The full InChI is InChI=1S/C32H48F3N5O6.C32H46F3N5O6.C27H38F3N5O4.C20H28F3N3O3.2ClH/c2*1-20(2)25(37-29(44)39-17-14-22(15-18-39)38(6)30(45)46-31(3,4)5)28(43)40-16-10-13-24(40)27(42)36-23(26(41)32(33,34)35)19-21-11-8-7-9-12-21;1-17(2)22(33-26(39)34-14-11-19(31-3)12-15-34)25(38)35-13-7-10-21(35)24(37)32-20(23(36)27(28,29)30)16-18-8-5-4-6-9-18;1-12(2)16(24)19(29)26-10-6-9-15(26)18(28)25-14(17(27)20(21,22)23)11-13-7-4-3-5-8-13;;/h7-9,11-12,20,22-26,41H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);7-9,11-12,20,22-25H,10,13-19H2,1-6H3,(H,36,42)(H,37,44);4-6,8-9,17,19-22,31H,7,10-16H2,1-3H3,(H,32,37)(H,33,39);3-5,7-8,12,14-17,27H,6,9-11,24H2,1-2H3,(H,25,28);2*1H/t23-,24-,25-,26-;23-,24-,25-;20-,21-,22-;14-,15-,16-,17-;;/m0000../s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride has a molecular weight of 2351.51 g/mol, XLogP of 12.30, 34 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 158237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).