methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C57H74F4N12O9 — CID 135301729

About methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 135301729) has the molecular formula C57H74F4N12O9 and a molecular weight of 1147.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 135301729
• Molecular Formula: C57H74F4N12O9
• Molecular Weight: 1147.29 g/mol
• Exact Mass: 1146.56
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(CC(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C57H74F4N12O9/c1-32(2)47(65-54(78)80-9)50(75)66-48(56(3,4)5)51(76)64-44(19-34-14-11-33(12-15-34)13-16-35-23-62-53(63-24-35)70-25-37-22-38(26-70)73(37)39-30-82-31-39)45(74)28-72(69-52(77)49(57(6,7)8)67-55(79)81-10)27-40-41(58)20-36(21-42(40)59)43-17-18-71(68-43)29-46(60)61/h11-12,14-15,17-18,20-21,23-24,32,37-39,44-49,74H,19,22,25-31H2,1-10H3,(H,64,76)(H,65,78)(H,66,75)(H,67,79)(H,69,77)/t37?,38?,44-,45-,47-,48+,49+/m0/s1
• InChIKey: CYYUCQXSSMQAAX-HIUPFMDHSA-N
• XLogP: 4.55
• TPSA: 246.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.29
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 135301729) is methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(CC(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CYYUCQXSSMQAAX-HIUPFMDHSA-N. The full InChI is InChI=1S/C57H74F4N12O9/c1-32(2)47(65-54(78)80-9)50(75)66-48(56(3,4)5)51(76)64-44(19-34-14-11-33(12-15-34)13-16-35-23-62-53(63-24-35)70-25-37-22-38(26-70)73(37)39-30-82-31-39)45(74)28-72(69-52(77)49(57(6,7)8)67-55(79)81-10)27-40-41(58)20-36(21-42(40)59)43-17-18-71(68-43)29-46(60)61/h11-12,14-15,17-18,20-21,23-24,32,37-39,44-49,74H,19,22,25-31H2,1-10H3,(H,64,76)(H,65,78)(H,66,75)(H,67,79)(H,69,77)/t37?,38?,44-,45-,47-,48+,49+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1147.29 g/mol, XLogP of 4.55, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[[4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-[4-[2-[2-[6-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135301729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).