[(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] (2S)-2,6-diaminohexanoate

C58H71F10N13O9 — CID 146341637

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] (2S)-2,6-diaminohexanoate
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)[C@@H](N)CCCCN)C(C)(C)C(F)(F)F
InChIInChI=1S/C58H71F10N13O9/c1-55(2,57(63,64)65)46(74-53(85)87-5)48(82)73-44(21-33-13-10-32(11-14-33)12-15-34-24-71-52(72-25-34)78-26-36-16-17-37(27-78)81(36)38-30-89-31-38)45(90-50(84)42(70)9-7-8-19-69)29-79(77-49(83)47(75-54(86)88-6)56(3,4)58(66,67)68)28-39-40(59)22-35(23-41(39)60)43-18-20-80(76-43)51(61)62/h10-11,13-14,18,20,22-25,36-38,42,44-47,51H,7-9,16-17,19,21,26-31,69-70H2,1-6H3,(H,73,82)(H,74,85)(H,75,86)(H,77,83)/t36?,37?,42-,44-,45-,46+,47+/m0/s1
InChIKeyAHRYMRMDKUCAAY-OTVWBHDZSA-N
MW1284.27 g/mol
LogP6.02
Rot. Bonds25

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] (2S)-2,6-diaminohexanoate

[(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] (2S)-2,6-diaminohexanoate (PubChem CID 146341637) has the molecular formula C58H71F10N13O9 and a molecular weight of 1284.27 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] (2S)-2,6-diaminohexanoate.

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] (2S)-2,6-diaminohexanoate
PubChem CID146341637
Molecular FormulaC58H71F10N13O9
Molecular Weight1284.27 g/mol
Exact Mass1283.53
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] (2S)-2,6-diaminohexanoate
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)[C@@H](N)CCCCN)C(C)(C)C(F)(F)F
InChIInChI=1S/C58H71F10N13O9/c1-55(2,57(63,64)65)46(74-53(85)87-5)48(82)73-44(21-33-13-10-32(11-14-33)12-15-34-24-71-52(72-25-34)78-26-36-16-17-37(27-78)81(36)38-30-89-31-38)45(90-50(84)42(70)9-7-8-19-69)29-79(77-49(83)47(75-54(86)88-6)56(3,4)58(66,67)68)28-39-40(59)22-35(23-41(39)60)43-18-20-80(76-43)51(61)62/h10-11,13-14,18,20,22-25,36-38,42,44-47,51H,7-9,16-17,19,21,26-31,69-70H2,1-6H3,(H,73,82)(H,74,85)(H,75,86)(H,77,83)/t36?,37?,42-,44-,45-,46+,47+/m0/s1
InChIKeyAHRYMRMDKUCAAY-OTVWBHDZSA-N
XLogP6.02
TPSA275.75 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.27
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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] (2S)-2,6-diaminohexanoate 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] (2S)-2,6-diaminohexanoate?
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] (2S)-2,6-diaminohexanoate (CID 146341637) 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] (2S)-2,6-diaminohexanoate.
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] (2S)-2,6-diaminohexanoate?
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] (2S)-2,6-diaminohexanoate 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)[C@@H](N)CCCCN)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] (2S)-2,6-diaminohexanoate?
The InChIKey is AHRYMRMDKUCAAY-OTVWBHDZSA-N. The full InChI is InChI=1S/C58H71F10N13O9/c1-55(2,57(63,64)65)46(74-53(85)87-5)48(82)73-44(21-33-13-10-32(11-14-33)12-15-34-24-71-52(72-25-34)78-26-36-16-17-37(27-78)81(36)38-30-89-31-38)45(90-50(84)42(70)9-7-8-19-69)29-79(77-49(83)47(75-54(86)88-6)56(3,4)58(66,67)68)28-39-40(59)22-35(23-41(39)60)43-18-20-80(76-43)51(61)62/h10-11,13-14,18,20,22-25,36-38,42,44-47,51H,7-9,16-17,19,21,26-31,69-70H2,1-6H3,(H,73,82)(H,74,85)(H,75,86)(H,77,83)/t36?,37?,42-,44-,45-,46+,47+/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] (2S)-2,6-diaminohexanoate?
[(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] (2S)-2,6-diaminohexanoate has a molecular weight of 1284.27 g/mol, XLogP of 6.02, 25 rotatable bonds, 6 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] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 146341637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).