(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C132H181F6N27O14S2 — CID 174277560

IUPAC(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCC(C)(C)[C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3OCCNC(=O)CCN(C)CC[C@]3(C)CCN(CCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCNC(=O)CCN2CC[C@]3(CCN(c4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)c1
InChIInChI=1S/C132H181F6N27O14S2/c1-85-113(180-83-148-85)87-15-17-89(103(59-87)177-55-38-140-109(167)19-41-154(13)43-29-127(12)30-48-157(75-127)40-14-37-139-105-65-106(145-81-144-105)159-51-33-129(34-52-159)78-162(73-111(169)152-129)99-63-95(133)91(57-97(99)135)69-155-44-25-124(6,7)26-45-155)67-142-117(171)101-61-93(166)71-164(101)120(174)116(151-122(176)132(138)23-24-132)126(10,11)80-179-94-62-102(165(72-94)119(173)115(123(3,4)5)150-121(175)131(137)21-22-131)118(172)143-68-90-18-16-88(114-86(2)149-84-181-114)60-104(90)178-56-39-141-110(168)20-42-158-49-31-128(76-158)32-50-161(77-128)108-66-107(146-82-147-108)160-53-35-130(36-54-160)79-163(74-112(170)153-130)100-64-96(134)92(58-98(100)136)70-156-46-27-125(8,9)28-47-156/h15-18,57-60,63-66,81-84,93-94,101-102,115-116,166H,14,19-56,61-62,67-80H2,1-13H3,(H,140,167)(H,141,168)(H,142,171)(H,143,172)(H,150,175)(H,151,176)(H,152,169)(H,153,170)(H,139,144,145)/t93-,94-,101+,102+,115-,116-,127-,128+/m1/s1
InChIKeyPZODFIZCUAGLNM-ARDVAQPESA-N
MW2548.20 g/mol
LogP12.72
Rot. Bonds49

About (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 174277560) has the molecular formula C132H181F6N27O14S2 and a molecular weight of 2548.20 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID174277560
Molecular FormulaC132H181F6N27O14S2
Molecular Weight2548.20 g/mol
Exact Mass2546.36
IUPAC Name(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCC(C)(C)[C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3OCCNC(=O)CCN(C)CC[C@]3(C)CCN(CCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCNC(=O)CCN2CC[C@]3(CCN(c4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)c1
InChIInChI=1S/C132H181F6N27O14S2/c1-85-113(180-83-148-85)87-15-17-89(103(59-87)177-55-38-140-109(167)19-41-154(13)43-29-127(12)30-48-157(75-127)40-14-37-139-105-65-106(145-81-144-105)159-51-33-129(34-52-159)78-162(73-111(169)152-129)99-63-95(133)91(57-97(99)135)69-155-44-25-124(6,7)26-45-155)67-142-117(171)101-61-93(166)71-164(101)120(174)116(151-122(176)132(138)23-24-132)126(10,11)80-179-94-62-102(165(72-94)119(173)115(123(3,4)5)150-121(175)131(137)21-22-131)118(172)143-68-90-18-16-88(114-86(2)149-84-181-114)60-104(90)178-56-39-141-110(168)20-42-158-49-31-128(76-158)32-50-161(77-128)108-66-107(146-82-147-108)160-53-35-130(36-54-160)79-163(74-112(170)153-130)100-64-96(134)92(58-98(100)136)70-156-46-27-125(8,9)28-47-156/h15-18,57-60,63-66,81-84,93-94,101-102,115-116,166H,14,19-56,61-62,67-80H2,1-13H3,(H,140,167)(H,141,168)(H,142,171)(H,143,172)(H,150,175)(H,151,176)(H,152,169)(H,153,170)(H,139,144,145)/t93-,94-,101+,102+,115-,116-,127-,128+/m1/s1
InChIKeyPZODFIZCUAGLNM-ARDVAQPESA-N
XLogP12.72
TPSA443.11 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds49
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002548.20
LogP ≤ 512.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 174277560) is (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCC(C)(C)[C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3OCCNC(=O)CCN(C)CC[C@]3(C)CCN(CCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCNC(=O)CCN2CC[C@]3(CCN(c4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is PZODFIZCUAGLNM-ARDVAQPESA-N. The full InChI is InChI=1S/C132H181F6N27O14S2/c1-85-113(180-83-148-85)87-15-17-89(103(59-87)177-55-38-140-109(167)19-41-154(13)43-29-127(12)30-48-157(75-127)40-14-37-139-105-65-106(145-81-144-105)159-51-33-129(34-52-159)78-162(73-111(169)152-129)99-63-95(133)91(57-97(99)135)69-155-44-25-124(6,7)26-45-155)67-142-117(171)101-61-93(166)71-164(101)120(174)116(151-122(176)132(138)23-24-132)126(10,11)80-179-94-62-102(165(72-94)119(173)115(123(3,4)5)150-121(175)131(137)21-22-131)118(172)143-68-90-18-16-88(114-86(2)149-84-181-114)60-104(90)178-56-39-141-110(168)20-42-158-49-31-128(76-158)32-50-161(77-128)108-66-107(146-82-147-108)160-53-35-130(36-54-160)79-163(74-112(170)153-130)100-64-96(134)92(58-98(100)136)70-156-46-27-125(8,9)28-47-156/h15-18,57-60,63-66,81-84,93-94,101-102,115-116,166H,14,19-56,61-62,67-80H2,1-13H3,(H,140,167)(H,141,168)(H,142,171)(H,143,172)(H,150,175)(H,151,176)(H,152,169)(H,153,170)(H,139,144,145)/t93-,94-,101+,102+,115-,116-,127-,128+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 2548.20 g/mol, XLogP of 12.72, 49 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[3-[2-[(3R)-1-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-3-methylpyrrolidin-3-yl]ethyl-methylamino]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-4-[(3R,5S)-5-[[2-[2-[3-[(5S)-2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl]oxy-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 174277560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).