[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate

C65H74F10N12O10 — CID 146341646

IUPAC[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CC(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C(F)(F)F
InChIInChI=1S/C65H74F10N12O10/c1-36(53(89)48(76)24-38-11-9-8-10-12-38)23-52(88)97-51(33-85(83-57(91)55(81-61(93)95-7)63(4,5)65(73,74)75)32-45-46(66)26-41(27-47(45)67)49-21-22-86(82-49)58(68)69)50(79-56(90)54(80-60(92)94-6)62(2,3)64(70,71)72)25-39-16-13-37(14-17-39)15-18-40-28-77-59(78-29-40)84-30-42-19-20-43(31-84)87(42)44-34-96-35-44/h8-14,16-17,21-22,26-29,36,42-44,48,50-51,54-55,58H,19-20,23-25,30-35,76H2,1-7H3,(H,79,90)(H,80,92)(H,81,93)(H,83,91)/t36?,42?,43?,48-,50-,51-,54+,55+/m0/s1
InChIKeyWVCWIOFCFVBYOF-WGVDOMLESA-N
MW1373.36 g/mol
LogP7.73
Rot. Bonds26

About [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate

[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate (PubChem CID 146341646) has the molecular formula C65H74F10N12O10 and a molecular weight of 1373.36 g/mol. Its IUPAC name is [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate.

Molecular Properties

Compound Name[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate
PubChem CID146341646
Molecular FormulaC65H74F10N12O10
Molecular Weight1373.36 g/mol
Exact Mass1372.55
IUPAC Name[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CC(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C(F)(F)F
InChIInChI=1S/C65H74F10N12O10/c1-36(53(89)48(76)24-38-11-9-8-10-12-38)23-52(88)97-51(33-85(83-57(91)55(81-61(93)95-7)63(4,5)65(73,74)75)32-45-46(66)26-41(27-47(45)67)49-21-22-86(82-49)58(68)69)50(79-56(90)54(80-60(92)94-6)62(2,3)64(70,71)72)25-39-16-13-37(14-17-39)15-18-40-28-77-59(78-29-40)84-30-42-19-20-43(31-84)87(42)44-34-96-35-44/h8-14,16-17,21-22,26-29,36,42-44,48,50-51,54-55,58H,19-20,23-25,30-35,76H2,1-7H3,(H,79,90)(H,80,92)(H,81,93)(H,83,91)/t36?,42?,43?,48-,50-,51-,54+,55+/m0/s1
InChIKeyWVCWIOFCFVBYOF-WGVDOMLESA-N
XLogP7.73
TPSA266.80 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.36
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate?
The IUPAC name of [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate (CID 146341646) is [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate.
What is the SMILES notation for [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate?
The canonical SMILES for [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CC(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C(F)(F)F.
What is the InChIKey of [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate?
The InChIKey is WVCWIOFCFVBYOF-WGVDOMLESA-N. The full InChI is InChI=1S/C65H74F10N12O10/c1-36(53(89)48(76)24-38-11-9-8-10-12-38)23-52(88)97-51(33-85(83-57(91)55(81-61(93)95-7)63(4,5)65(73,74)75)32-45-46(66)26-41(27-47(45)67)49-21-22-86(82-49)58(68)69)50(79-56(90)54(80-60(92)94-6)62(2,3)64(70,71)72)25-39-16-13-37(14-17-39)15-18-40-28-77-59(78-29-40)84-30-42-19-20-43(31-84)87(42)44-34-96-35-44/h8-14,16-17,21-22,26-29,36,42-44,48,50-51,54-55,58H,19-20,23-25,30-35,76H2,1-7H3,(H,79,90)(H,80,92)(H,81,93)(H,83,91)/t36?,42?,43?,48-,50-,51-,54+,55+/m0/s1.
What are the key properties of [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate?
[(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate has a molecular weight of 1373.36 g/mol, XLogP of 7.73, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-4-[4-[2-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butan-2-yl] (5S)-5-amino-3-methyl-4-oxo-6-phenylhexanoate is sourced from PubChem (CID 146341646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).