(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C57H64F3N9O8S — CID 172879424

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C57H64F3N9O8S/c1-36(62-2)54(72)66-51(38-10-4-3-5-11-38)56(73)69-19-8-15-48(69)55-65-46(35-78-55)52(71)40-12-7-14-44(30-40)76-26-25-75-24-23-74-22-21-67-34-42(33-64-67)41-31-49(53(61)63-32-41)77-45-16-17-47-39(29-45)18-20-68(47)50(70)28-37-9-6-13-43(27-37)57(58,59)60/h6-7,9,12-14,16-17,27,29-36,38,48,51,62H,3-5,8,10-11,15,18-26,28H2,1-2H3,(H2,61,63)(H,66,72)/t36-,48-,51-/m0/s1
InChIKeyWYJQAZCHDQHJRC-ICMJEEQXSA-N
MW1092.25 g/mol
LogP8.61
Rot. Bonds23

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 172879424) has the molecular formula C57H64F3N9O8S and a molecular weight of 1092.25 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID172879424
Molecular FormulaC57H64F3N9O8S
Molecular Weight1092.25 g/mol
Exact Mass1091.46
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C57H64F3N9O8S/c1-36(62-2)54(72)66-51(38-10-4-3-5-11-38)56(73)69-19-8-15-48(69)55-65-46(35-78-55)52(71)40-12-7-14-44(30-40)76-26-25-75-24-23-74-22-21-67-34-42(33-64-67)41-31-49(53(61)63-32-41)77-45-16-17-47-39(29-45)18-20-68(47)50(70)28-37-9-6-13-43(27-37)57(58,59)60/h6-7,9,12-14,16-17,27,29-36,38,48,51,62H,3-5,8,10-11,15,18-26,28H2,1-2H3,(H2,61,63)(H,66,72)/t36-,48-,51-/m0/s1
InChIKeyWYJQAZCHDQHJRC-ICMJEEQXSA-N
XLogP8.61
TPSA205.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.25
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 134419123
Sniper(abl)-62
CID 138377594
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 145954838
(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 164611120
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 164615591
(2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168946351
(2S,4R)-1-[(2S)-2-[[3-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169721156
(2s,4r)-1-{(s)-2-[3-(4-{6-amino-5-[(1-{2-[3-(trifluoromethyl)phenyl]acetyl}indolin-5-yl)oxy]pyridin-3-yl}-1h-pyrazol-1-yl)propanamido]-3,3-dimethylbutanoyl}-4-hydroxy-N-{(s)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl}pyrrolidine-2-carboxamide
CID 172879418
(s)-N-{(s)-2-[(s)-2-(4-{3-[2-(4-{6-amino-5-[(1-{2-[3-(trifluoromethyl)phenyl]acetyl}indolin-5-yl)oxy]pyridin-3-yl}-1h-pyrazol-1-yl)ethoxy]benzoyl}thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl}-2-(methylamino)propanamide
CID 172879419
(2s,4r)-1-((s)-2-{3-[2-(4-{6-amino-5-[(1-{2-[3-(trifluoromethyl)phenyl]acetyl}indolin-5-yl)oxy]pyridin-3-yl}-1h-pyrazol-1-yl)ethoxy]propanamido}-3,3-dimethylbutanoyl)-4-hydroxy-N-{(s)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl}pyrrolidine-2-carboxamide
CID 172879420
(s)-N-((s)-2-{(s)-2-[4-(3-{2-[2-(4-{6-amino-5-[(1-{2-[3-(trifluoromethyl)phenyl]acetyl}indolin-5-yl)oxy]pyridin-3-yl}-1h-pyrazol-1-yl)ethoxy]ethoxy}benzoyl)thiazol-2-yl]pyrrolidin-1-yl}-1-cyclohexyl-2-oxoethyl)-2-methylaminopropanamide
CID 172879421
(2s,4r)-1-[(s)-2-(3-{2-[2-(4-{6-amino-5-[(1-{2-[3-(trifluoromethyl)phenyl]acetyl}indolin-5-yl)oxy]pyridin-3-yl}-1h-pyrazol-1-yl)ethoxy]ethoxy}propanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{(s)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl}pyrrolidine-2-carboxamide
CID 172879422

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 172879424) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is WYJQAZCHDQHJRC-ICMJEEQXSA-N. The full InChI is InChI=1S/C57H64F3N9O8S/c1-36(62-2)54(72)66-51(38-10-4-3-5-11-38)56(73)69-19-8-15-48(69)55-65-46(35-78-55)52(71)40-12-7-14-44(30-40)76-26-25-75-24-23-74-22-21-67-34-42(33-64-67)41-31-49(53(61)63-32-41)77-45-16-17-47-39(29-45)18-20-68(47)50(70)28-37-9-6-13-43(27-37)57(58,59)60/h6-7,9,12-14,16-17,27,29-36,38,48,51,62H,3-5,8,10-11,15,18-26,28H2,1-2H3,(H2,61,63)(H,66,72)/t36-,48-,51-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1092.25 g/mol, XLogP of 8.61, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 172879424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).