1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride

C201H327ClF7N23O46 — CID 161177173

IUPAC1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc2)cc1)C(C)C)C(C)C.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](N)C(C)C)C(C)O.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)O.CC(C)C(N)C(C)O.CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C)cc2)cc1)C(C)C)C(C)O.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.Cl.[2H]CF
InChIInChI=1S/C70H107F3N8O16.C70H103F3N8O16.C22H40N2O5.C17H32N2O3.C15H26N2O5.C6H15NO.CH3F.ClH/c2*1-44(2)54(67(91)80-33-13-19-55(80)65(89)77-59(45(3)4)48(9)82)43-58(85)50-24-26-51(27-25-50)63(87)74-31-37-96-41-39-94-35-15-18-53(83)17-11-10-12-30-75-69(93)76-32-38-97-42-40-95-36-16-21-57(84)49-22-28-52(29-23-49)64(88)79-61(47(7)8)68(92)81-34-14-20-56(81)66(90)78-60(46(5)6)62(86)70(71,72)73;1-13(2)16(15(5)25)12-18(26)17-10-9-11-24(17)20(27)19(14(3)4)23-21(28)29-22(6,7)8;1-10(2)13(12(5)20)9-15(21)14-7-6-8-19(14)17(22)16(18)11(3)4;1-9(2)11(16-14(21)22-15(3,4)5)12(18)17-8-6-7-10(17)13(19)20;1-4(2)6(7)5(3)8;1-2;/h22-29,44-48,54-56,59-62,82,86H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);22-29,44-47,54-56,59-61H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);13-17,19,25H,9-12H2,1-8H3,(H,23,28);10-14,16,20H,6-9,18H2,1-5H3;9-11H,6-8H2,1-5H3,(H,16,21)(H,19,20);4-6,8H,7H2,1-3H3;1H3;1H/t48?,54-,55-,56-,59?,60?,61-,62?;54-,55-,56-,59?,60?,61-;15?,16?,17-,19-;12?,13?,14-,16-;10-,11-;;;/m00111.../s1/i;;;;;;1D;
InChIKeyGQSNJIPYJQVUIA-RQTGADBGSA-N
MW3971.39 g/mol
LogP21.14
Rot. Bonds111

About 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride

1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 161177173) has the molecular formula C201H327ClF7N23O46 and a molecular weight of 3971.39 g/mol. Its IUPAC name is 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID161177173
Molecular FormulaC201H327ClF7N23O46
Molecular Weight3971.39 g/mol
Exact Mass3968.36
IUPAC Name1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc2)cc1)C(C)C)C(C)C.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](N)C(C)C)C(C)O.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)O.CC(C)C(N)C(C)O.CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C)cc2)cc1)C(C)C)C(C)O.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.Cl.[2H]CF
InChIInChI=1S/C70H107F3N8O16.C70H103F3N8O16.C22H40N2O5.C17H32N2O3.C15H26N2O5.C6H15NO.CH3F.ClH/c2*1-44(2)54(67(91)80-33-13-19-55(80)65(89)77-59(45(3)4)48(9)82)43-58(85)50-24-26-51(27-25-50)63(87)74-31-37-96-41-39-94-35-15-18-53(83)17-11-10-12-30-75-69(93)76-32-38-97-42-40-95-36-16-21-57(84)49-22-28-52(29-23-49)64(88)79-61(47(7)8)68(92)81-34-14-20-56(81)66(90)78-60(46(5)6)62(86)70(71,72)73;1-13(2)16(15(5)25)12-18(26)17-10-9-11-24(17)20(27)19(14(3)4)23-21(28)29-22(6,7)8;1-10(2)13(12(5)20)9-15(21)14-7-6-8-19(14)17(22)16(18)11(3)4;1-9(2)11(16-14(21)22-15(3,4)5)12(18)17-8-6-7-10(17)13(19)20;1-4(2)6(7)5(3)8;1-2;/h22-29,44-48,54-56,59-62,82,86H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);22-29,44-47,54-56,59-61H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);13-17,19,25H,9-12H2,1-8H3,(H,23,28);10-14,16,20H,6-9,18H2,1-5H3;9-11H,6-8H2,1-5H3,(H,16,21)(H,19,20);4-6,8H,7H2,1-3H3;1H3;1H/t48?,54-,55-,56-,59?,60?,61-,62?;54-,55-,56-,59?,60?,61-;15?,16?,17-,19-;12?,13?,14-,16-;10-,11-;;;/m00111.../s1/i;;;;;;1D;
InChIKeyGQSNJIPYJQVUIA-RQTGADBGSA-N
XLogP21.14
TPSA968.92 Ų
H-Bond Donors22
H-Bond Acceptors47
Rotatable Bonds111
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003971.39
LogP ≤ 521.14
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1047

Analyze 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 118612270
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
CID 10768532
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736
(2S)-1-[(2S)-3-methyl-2-[(4-methylsulfonylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11800775
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 54010657
3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
CID 138583885
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 10787654
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820
2-[[4-[[(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]carbamoylamino]benzoyl]amino]acetic acid
CID 70051906
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11798296
2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid
CID 138583888

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 161177173) is 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride is CC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc2)cc1)C(C)C)C(C)C.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](N)C(C)C)C(C)O.CC(C)C(CC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)O.CC(C)C(N)C(C)O.CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCC(=O)c2ccc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C)cc2)cc1)C(C)C)C(C)O.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.Cl.[2H]CF.
What is the InChIKey of 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GQSNJIPYJQVUIA-RQTGADBGSA-N. The full InChI is InChI=1S/C70H107F3N8O16.C70H103F3N8O16.C22H40N2O5.C17H32N2O3.C15H26N2O5.C6H15NO.CH3F.ClH/c2*1-44(2)54(67(91)80-33-13-19-55(80)65(89)77-59(45(3)4)48(9)82)43-58(85)50-24-26-51(27-25-50)63(87)74-31-37-96-41-39-94-35-15-18-53(83)17-11-10-12-30-75-69(93)76-32-38-97-42-40-95-36-16-21-57(84)49-22-28-52(29-23-49)64(88)79-61(47(7)8)68(92)81-34-14-20-56(81)66(90)78-60(46(5)6)62(86)70(71,72)73;1-13(2)16(15(5)25)12-18(26)17-10-9-11-24(17)20(27)19(14(3)4)23-21(28)29-22(6,7)8;1-10(2)13(12(5)20)9-15(21)14-7-6-8-19(14)17(22)16(18)11(3)4;1-9(2)11(16-14(21)22-15(3,4)5)12(18)17-8-6-7-10(17)13(19)20;1-4(2)6(7)5(3)8;1-2;/h22-29,44-48,54-56,59-62,82,86H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);22-29,44-47,54-56,59-61H,10-21,30-43H2,1-9H3,(H,74,87)(H,77,89)(H,78,90)(H,79,88)(H2,75,76,93);13-17,19,25H,9-12H2,1-8H3,(H,23,28);10-14,16,20H,6-9,18H2,1-5H3;9-11H,6-8H2,1-5H3,(H,16,21)(H,19,20);4-6,8H,7H2,1-3H3;1H3;1H/t48?,54-,55-,56-,59?,60?,61-,62?;54-,55-,56-,59?,60?,61-;15?,16?,17-,19-;12?,13?,14-,16-;10-,11-;;;/m00111.../s1/i;;;;;;1D;.
What are the key properties of 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride?
1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 3971.39 g/mol, XLogP of 21.14, 111 rotatable bonds, 22 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-(1-hydroxyethyl)-4-methylpentan-1-one;3-amino-4-methylpentan-2-ol;tert-butyl N-[(2R)-1-[(2R)-2-[3-(1-hydroxyethyl)-4-methylpentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;deuterio(fluoro)methane;(2S)-N-(2-hydroxy-4-methylpentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;(2R)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;(2S)-N-(2-methyl-4-oxopentan-3-yl)-1-[(2S)-4-[4-[2-[2-[9-[2-[2-[4-[4-[[(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]carbamoyl]phenyl]-4-oxobutoxy]ethoxy]ethylcarbamoylamino]-4-oxononoxy]ethoxy]ethylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 161177173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).