(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C61H72F3N9O10S — CID 172879432

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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(OCCOCCOCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C61H72F3N9O10S/c1-40(66-2)58(76)70-55(42-10-4-3-5-11-42)60(77)73-19-8-15-52(73)59-69-50(39-84-59)56(75)44-12-7-14-48(34-44)82-30-29-81-28-27-80-26-25-79-24-23-78-22-21-71-38-46(37-68-71)45-35-53(57(65)67-36-45)83-49-16-17-51-43(33-49)18-20-72(51)54(74)32-41-9-6-13-47(31-41)61(62,63)64/h6-7,9,12-14,16-17,31,33-40,42,52,55,66H,3-5,8,10-11,15,18-30,32H2,1-2H3,(H2,65,67)(H,70,76)/t40-,52-,55-/m0/s1
InChIKeyGTUQTLZBIXDFEH-VXRRGHJISA-N
MW1180.36 g/mol
LogP8.64
Rot. Bonds29

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 172879432) has the molecular formula C61H72F3N9O10S and a molecular weight of 1180.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID172879432
Molecular FormulaC61H72F3N9O10S
Molecular Weight1180.36 g/mol
Exact Mass1179.51
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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(OCCOCCOCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C61H72F3N9O10S/c1-40(66-2)58(76)70-55(42-10-4-3-5-11-42)60(77)73-19-8-15-52(73)59-69-50(39-84-59)56(75)44-12-7-14-48(34-44)82-30-29-81-28-27-80-26-25-79-24-23-78-22-21-71-38-46(37-68-71)45-35-53(57(65)67-36-45)83-49-16-17-51-43(33-49)18-20-72(51)54(74)32-41-9-6-13-47(31-41)61(62,63)64/h6-7,9,12-14,16-17,31,33-40,42,52,55,66H,3-5,8,10-11,15,18-30,32H2,1-2H3,(H2,65,67)(H,70,76)/t40-,52-,55-/m0/s1
InChIKeyGTUQTLZBIXDFEH-VXRRGHJISA-N
XLogP8.64
TPSA223.82 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.36
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-[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]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-[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]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-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 172879432) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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-[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]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-[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]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(OCCOCCOCCOCCOCCn3cc(-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-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is GTUQTLZBIXDFEH-VXRRGHJISA-N. The full InChI is InChI=1S/C61H72F3N9O10S/c1-40(66-2)58(76)70-55(42-10-4-3-5-11-42)60(77)73-19-8-15-52(73)59-69-50(39-84-59)56(75)44-12-7-14-48(34-44)82-30-29-81-28-27-80-26-25-79-24-23-78-22-21-71-38-46(37-68-71)45-35-53(57(65)67-36-45)83-49-16-17-51-43(33-49)18-20-72(51)54(74)32-41-9-6-13-47(31-41)61(62,63)64/h6-7,9,12-14,16-17,31,33-40,42,52,55,66H,3-5,8,10-11,15,18-30,32H2,1-2H3,(H2,65,67)(H,70,76)/t40-,52-,55-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]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-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1180.36 g/mol, XLogP of 8.64, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[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]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 172879432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).