methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C54H67F2N9O8 — CID 135301725

IUPACmethyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccccn2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C54H67F2N9O8/c1-53(2,3)47(60-51(69)71-7)49(67)59-44(23-34-15-12-33(13-16-34)14-17-35-18-21-46(58-26-35)63-27-37-19-20-38(28-63)65(37)39-31-73-32-39)45(66)30-64(62-50(68)48(54(4,5)6)61-52(70)72-8)29-40-41(55)24-36(25-42(40)56)43-11-9-10-22-57-43/h9-13,15-16,18,21-22,24-26,37-39,44-45,47-48,66H,19-20,23,27-32H2,1-8H3,(H,59,67)(H,60,69)(H,61,70)(H,62,68)/t37?,38?,44-,45-,47+,48+/m0/s1
InChIKeyUJKACYBKZKBHPW-OAKXMFFTSA-N
MW1008.18 g/mol
LogP5.34
Rot. Bonds16

About methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 135301725) has the molecular formula C54H67F2N9O8 and a molecular weight of 1008.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID135301725
Molecular FormulaC54H67F2N9O8
Molecular Weight1008.18 g/mol
Exact Mass1007.51
IUPAC Namemethyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccccn2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C54H67F2N9O8/c1-53(2,3)47(60-51(69)71-7)49(67)59-44(23-34-15-12-33(13-16-34)14-17-35-18-21-46(58-26-35)63-27-37-19-20-38(28-63)65(37)39-31-73-32-39)45(66)30-64(62-50(68)48(54(4,5)6)61-52(70)72-8)29-40-41(55)24-36(25-42(40)56)43-11-9-10-22-57-43/h9-13,15-16,18,21-22,24-26,37-39,44-45,47-48,66H,19-20,23,27-32H2,1-8H3,(H,59,67)(H,60,69)(H,61,70)(H,62,68)/t37?,38?,44-,45-,47+,48+/m0/s1
InChIKeyUJKACYBKZKBHPW-OAKXMFFTSA-N
XLogP5.34
TPSA199.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.18
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 135301725) is methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccccn2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UJKACYBKZKBHPW-OAKXMFFTSA-N. The full InChI is InChI=1S/C54H67F2N9O8/c1-53(2,3)47(60-51(69)71-7)49(67)59-44(23-34-15-12-33(13-16-34)14-17-35-18-21-46(58-26-35)63-27-37-19-20-38(28-63)65(37)39-31-73-32-39)45(66)30-64(62-50(68)48(54(4,5)6)61-52(70)72-8)29-40-41(55)24-36(25-42(40)56)43-11-9-10-22-57-43/h9-13,15-16,18,21-22,24-26,37-39,44-45,47-48,66H,19-20,23,27-32H2,1-8H3,(H,59,67)(H,60,69)(H,61,70)(H,62,68)/t37?,38?,44-,45-,47+,48+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1008.18 g/mol, XLogP of 5.34, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[(2,6-difluoro-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-[2-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]ethynyl]phenyl]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135301725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).