[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

C58H72FN13O7S — CID 167380319

IUPAC[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)C(C)C)CN2C(=O)[C@H](NC(=O)CCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H72FN13O7S/c1-35(2)57(78)79-42-26-46(54(75)62-27-37-12-14-39(15-13-37)50-36(3)63-34-80-50)72(31-42)56(77)51(58(4,5)6)68-48(73)11-9-7-8-10-20-60-49(74)33-69-21-23-70(24-22-69)55(76)40-18-19-44(43(59)25-40)66-52-53-61-30-47(41-28-64-65-29-41)71(53)32-45(67-52)38-16-17-38/h12-15,18-19,25,28-30,32,34-35,38,42,46,51H,7-11,16-17,20-24,26-27,31,33H2,1-6H3,(H,60,74)(H,62,75)(H,64,65)(H,66,67)(H,68,73)/t42-,46+,51+/m1/s1
InChIKeyMOTNNGORYBOHNO-QSDOZQHJSA-N
MW1114.36 g/mol
LogP7.15
Rot. Bonds22

About [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (PubChem CID 167380319) has the molecular formula C58H72FN13O7S and a molecular weight of 1114.36 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
PubChem CID167380319
Molecular FormulaC58H72FN13O7S
Molecular Weight1114.36 g/mol
Exact Mass1113.54
IUPAC Name[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)C(C)C)CN2C(=O)[C@H](NC(=O)CCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H72FN13O7S/c1-35(2)57(78)79-42-26-46(54(75)62-27-37-12-14-39(15-13-37)50-36(3)63-34-80-50)72(31-42)56(77)51(58(4,5)6)68-48(73)11-9-7-8-10-20-60-49(74)33-69-21-23-70(24-22-69)55(76)40-18-19-44(43(59)25-40)66-52-53-61-30-47(41-28-64-65-29-41)71(53)32-45(67-52)38-16-17-38/h12-15,18-19,25,28-30,32,34-35,38,42,46,51H,7-11,16-17,20-24,26-27,31,33H2,1-6H3,(H,60,74)(H,62,75)(H,64,65)(H,66,67)(H,68,73)/t42-,46+,51+/m1/s1
InChIKeyMOTNNGORYBOHNO-QSDOZQHJSA-N
XLogP7.15
TPSA241.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.36
LogP ≤ 57.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide
CID 156701375
(2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156701205
2-[(1S)-3-[5-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167380362
2-[(1S)-3-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167380309
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167380409
(2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177047082
(2S,4R)-1-[(2S)-2-[8-[[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155281385
[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 138694539
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate
CID 175162242
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (CID 167380319) is [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)C(C)C)CN2C(=O)[C@H](NC(=O)CCCCCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The InChIKey is MOTNNGORYBOHNO-QSDOZQHJSA-N. The full InChI is InChI=1S/C58H72FN13O7S/c1-35(2)57(78)79-42-26-46(54(75)62-27-37-12-14-39(15-13-37)50-36(3)63-34-80-50)72(31-42)56(77)51(58(4,5)6)68-48(73)11-9-7-8-10-20-60-49(74)33-69-21-23-70(24-22-69)55(76)40-18-19-44(43(59)25-40)66-52-53-61-30-47(41-28-64-65-29-41)71(53)32-45(67-52)38-16-17-38/h12-15,18-19,25,28-30,32,34-35,38,42,46,51H,7-11,16-17,20-24,26-27,31,33H2,1-6H3,(H,60,74)(H,62,75)(H,64,65)(H,66,67)(H,68,73)/t42-,46+,51+/m1/s1.
What are the key properties of [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
[(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate has a molecular weight of 1114.36 g/mol, XLogP of 7.15, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2R)-2-[7-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167380319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).