(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid

C160H167F10N21O34S5 — CID 159303218

IUPAC(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.CCOc1cc([C@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@@H](C(=O)O)[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C33H35F2N5O8S.C32H32F2N4O8S.2C32H34F2N4O6S.C31H32F2N4O6S/c1-39(2)33(45)37-19-6-11-27(49(46,47)20-7-8-20)22(16-19)29-21(32(43)44)12-13-40(29)31(42)28(17-4-10-24(35)26(15-17)48-3)38-25-14-18(30(36)41)5-9-23(25)34;1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33;2*1-3-44-28-16-19(6-12-25(28)34)30(37-26-15-20(31(35)40)7-11-24(26)33)32(41)38-14-4-5-27(38)23-17-21(36-18(2)39)8-13-29(23)45(42,43)22-9-10-22;1-17(38)35-20-7-12-28(44(41,42)21-8-9-21)22(16-20)26-4-3-13-37(26)31(40)29(18-5-11-24(33)27(15-18)43-2)36-25-14-19(30(34)39)6-10-23(25)32/h4-6,9-11,14-16,20-21,28-29,38H,7-8,12-13H2,1-3H3,(H2,36,41)(H,37,45)(H,43,44);3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43);2*6-8,11-13,15-17,22,27,30,37H,3-5,9-10,14H2,1-2H3,(H2,35,40)(H,36,39);5-7,10-12,14-16,21,26,29,36H,3-4,8-9,13H2,1-2H3,(H2,34,39)(H,35,38)/t21-,28+,29+;21-,28-,29-;27-,30+;27-,30-;26-,29-/m01111/s1
InChIKeyLBPBBQDQAVNHSJ-LLUWUTMRSA-N
MW3278.52 g/mol
LogP21.96
Rot. Bonds54

About (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid

(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 159303218) has the molecular formula C160H167F10N21O34S5 and a molecular weight of 3278.52 g/mol. Its IUPAC name is (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID159303218
Molecular FormulaC160H167F10N21O34S5
Molecular Weight3278.52 g/mol
Exact Mass3276.04
IUPAC Name(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.CCOc1cc([C@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@@H](C(=O)O)[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C2CC2)ccc1F
InChIInChI=1S/C33H35F2N5O8S.C32H32F2N4O8S.2C32H34F2N4O6S.C31H32F2N4O6S/c1-39(2)33(45)37-19-6-11-27(49(46,47)20-7-8-20)22(16-19)29-21(32(43)44)12-13-40(29)31(42)28(17-4-10-24(35)26(15-17)48-3)38-25-14-18(30(36)41)5-9-23(25)34;1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33;2*1-3-44-28-16-19(6-12-25(28)34)30(37-26-15-20(31(35)40)7-11-24(26)33)32(41)38-14-4-5-27(38)23-17-21(36-18(2)39)8-13-29(23)45(42,43)22-9-10-22;1-17(38)35-20-7-12-28(44(41,42)21-8-9-21)22(16-20)26-4-3-13-37(26)31(40)29(18-5-11-24(33)27(15-18)43-2)36-25-14-19(30(34)39)6-10-23(25)32/h4-6,9-11,14-16,20-21,28-29,38H,7-8,12-13H2,1-3H3,(H2,36,41)(H,37,45)(H,43,44);3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43);2*6-8,11-13,15-17,22,27,30,37H,3-5,9-10,14H2,1-2H3,(H2,35,40)(H,36,39);5-7,10-12,14-16,21,26,29,36H,3-4,8-9,13H2,1-2H3,(H2,34,39)(H,35,38)/t21-,28+,29+;21-,28-,29-;27-,30+;27-,30-;26-,29-/m01111/s1
InChIKeyLBPBBQDQAVNHSJ-LLUWUTMRSA-N
XLogP21.96
TPSA817.34 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds54
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003278.52
LogP ≤ 521.96
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Analyze (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70569812
(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylic acid
CID 70569801
1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 68507093
methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
CID 68503172
ethyl (2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[5-(dimethylcarbamoylamino)-2-methylsulfonylphenyl]pyrrolidine-3-carboxylate
CID 70569832
ethyl (2R,3R)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylate
CID 70569788
3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
CID 70569312
methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
CID 88775884
ethyl (2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
CID 59479443
3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;5-[[(1S)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-2-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzamide;5-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-methoxy-4-methylphenyl)-2-oxoethyl]amino]-2-fluorobenzamide
CID 157481192
methyl N-[3-[(2R,3R)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
CID 88775970
methyl N-[3-[(2R,3R)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-hydroxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
CID 88776223

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid (CID 159303218) is (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid is CCOc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.CCOc1cc([C@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@@H](C(=O)O)[C@@H]2c2cc(NC(C)=O)ccc2S(=O)(=O)C2CC2)ccc1F.COc1cc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C2CC2)ccc1F.
What is the InChIKey of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LBPBBQDQAVNHSJ-LLUWUTMRSA-N. The full InChI is InChI=1S/C33H35F2N5O8S.C32H32F2N4O8S.2C32H34F2N4O6S.C31H32F2N4O6S/c1-39(2)33(45)37-19-6-11-27(49(46,47)20-7-8-20)22(16-19)29-21(32(43)44)12-13-40(29)31(42)28(17-4-10-24(35)26(15-17)48-3)38-25-14-18(30(36)41)5-9-23(25)34;1-16(39)36-19-5-10-27(47(44,45)20-6-7-20)22(15-19)29-21(32(42)43)11-12-38(29)31(41)28(17-3-9-24(34)26(14-17)46-2)37-25-13-18(30(35)40)4-8-23(25)33;2*1-3-44-28-16-19(6-12-25(28)34)30(37-26-15-20(31(35)40)7-11-24(26)33)32(41)38-14-4-5-27(38)23-17-21(36-18(2)39)8-13-29(23)45(42,43)22-9-10-22;1-17(38)35-20-7-12-28(44(41,42)21-8-9-21)22(16-20)26-4-3-13-37(26)31(40)29(18-5-11-24(33)27(15-18)43-2)36-25-14-19(30(34)39)6-10-23(25)32/h4-6,9-11,14-16,20-21,28-29,38H,7-8,12-13H2,1-3H3,(H2,36,41)(H,37,45)(H,43,44);3-5,8-10,13-15,20-21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,39)(H,42,43);2*6-8,11-13,15-17,22,27,30,37H,3-5,9-10,14H2,1-2H3,(H2,35,40)(H,36,39);5-7,10-12,14-16,21,26,29,36H,3-4,8-9,13H2,1-2H3,(H2,34,39)(H,35,38)/t21-,28+,29+;21-,28-,29-;27-,30+;27-,30-;26-,29-/m01111/s1.
What are the key properties of (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid?
(2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 3278.52 g/mol, XLogP of 21.96, 54 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1S)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(3-ethoxy-4-fluorophenyl)-2-oxoethyl]amino]-4-fluorobenzamide;3-[[(1R)-2-[(2R)-2-(5-acetamido-2-cyclopropylsulfonylphenyl)pyrrolidin-1-yl]-1-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide;(2R,3S)-1-[(2R)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-cyclopropylsulfonyl-5-(dimethylcarbamoylamino)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159303218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).