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

C156H179F3N20O34S5 — CID 157481192

IUPAC3-[[(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
SMILESCCOc1cc([C@@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.CCOc1cc([C@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.COc1cc([C@@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1C.COc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC.COc1ccc([C@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/2C33H40N4O7S.2C30H33FN4O7S.C30H33FN4O6S/c2*1-6-43-29-18-22(12-14-28(29)44-20(2)3)31(36-24-10-7-9-23(17-24)32(34)39)33(40)37-16-8-11-27(37)26-19-25(35-21(4)38)13-15-30(26)45(5,41)42;1-17(36)33-19-9-12-27(43(4,39)40)22(16-19)24-6-5-13-35(24)30(38)28(18-7-11-25(41-2)26(14-18)42-3)34-20-8-10-23(31)21(15-20)29(32)37;1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31;1-17-7-8-19(14-26(17)41-3)28(34-21-9-11-24(31)22(15-21)29(32)37)30(38)35-13-5-6-25(35)23-16-20(33-18(2)36)10-12-27(23)42(4,39)40/h2*7,9-10,12-15,17-20,27,31,36H,6,8,11,16H2,1-5H3,(H2,34,39)(H,35,38);2*7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36);7-12,14-16,25,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t27-,31+;27-,31-;24-,28+;24-,28-;25-,28-/m11111/s1
InChIKeyBWEGJQDNEAXLDO-KOQFYKJYSA-N
MW3095.58 g/mol
LogP21.46
Rot. Bonds53

About 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

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 (PubChem CID 157481192) has the molecular formula C156H179F3N20O34S5 and a molecular weight of 3095.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID157481192
Molecular FormulaC156H179F3N20O34S5
Molecular Weight3095.58 g/mol
Exact Mass3093.14
IUPAC Name3-[[(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
SMILESCCOc1cc([C@@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.CCOc1cc([C@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.COc1cc([C@@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1C.COc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC.COc1ccc([C@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/2C33H40N4O7S.2C30H33FN4O7S.C30H33FN4O6S/c2*1-6-43-29-18-22(12-14-28(29)44-20(2)3)31(36-24-10-7-9-23(17-24)32(34)39)33(40)37-16-8-11-27(37)26-19-25(35-21(4)38)13-15-30(26)45(5,41)42;1-17(36)33-19-9-12-27(43(4,39)40)22(16-19)24-6-5-13-35(24)30(38)28(18-7-11-25(41-2)26(14-18)42-3)34-20-8-10-23(31)21(15-20)29(32)37;1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31;1-17-7-8-19(14-26(17)41-3)28(34-21-9-11-24(31)22(15-21)29(32)37)30(38)35-13-5-6-25(35)23-16-20(33-18(2)36)10-12-27(23)42(4,39)40/h2*7,9-10,12-15,17-20,27,31,36H,6,8,11,16H2,1-5H3,(H2,34,39)(H,35,38);2*7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36);7-12,14-16,25,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t27-,31+;27-,31-;24-,28+;24-,28-;25-,28-/m11111/s1
InChIKeyBWEGJQDNEAXLDO-KOQFYKJYSA-N
XLogP21.46
TPSA776.42 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds53
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003095.58
LogP ≤ 521.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[1-[2-(3-carbamoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 68500223
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
(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
methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
CID 68503172
4-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]pyridine-2-carboxamide;5-[[(1S)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]pyridine-3-carboxamide
CID 157102687
methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate
CID 70568923
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
methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
CID 163819084
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc([C@@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.CCOc1cc([C@H](Nc2cccc(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1OC(C)C.COc1cc([C@@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)ccc1C.COc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC.COc1ccc([C@H](Nc2ccc(F)c(C(N)=O)c2)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is BWEGJQDNEAXLDO-KOQFYKJYSA-N. The full InChI is InChI=1S/2C33H40N4O7S.2C30H33FN4O7S.C30H33FN4O6S/c2*1-6-43-29-18-22(12-14-28(29)44-20(2)3)31(36-24-10-7-9-23(17-24)32(34)39)33(40)37-16-8-11-27(37)26-19-25(35-21(4)38)13-15-30(26)45(5,41)42;1-17(36)33-19-9-12-27(43(4,39)40)22(16-19)24-6-5-13-35(24)30(38)28(18-7-11-25(41-2)26(14-18)42-3)34-20-8-10-23(31)21(15-20)29(32)37;1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31;1-17-7-8-19(14-26(17)41-3)28(34-21-9-11-24(31)22(15-21)29(32)37)30(38)35-13-5-6-25(35)23-16-20(33-18(2)36)10-12-27(23)42(4,39)40/h2*7,9-10,12-15,17-20,27,31,36H,6,8,11,16H2,1-5H3,(H2,34,39)(H,35,38);2*7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36);7-12,14-16,25,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t27-,31+;27-,31-;24-,28+;24-,28-;25-,28-/m11111/s1.
What are the key properties of 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?
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 has a molecular weight of 3095.58 g/mol, XLogP of 21.46, 53 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157481192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).