methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H48ClF3N8O8 — CID 129190244

IUPACmethyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1C[C@@H](OC)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1
InChIInChI=1S/C42H48ClF3N8O8/c1-23-20-52(39(58)41(2,3)4)13-14-53(23)34-12-11-26(18-47-34)38(57)50-30-17-33(62-42(44,45)46)28(16-29(30)43)24-7-9-25(10-8-24)36-31(22-55)49-37(51-36)32-15-27(60-5)21-54(32)35(56)19-48-40(59)61-6/h7-12,16-18,23,27,32,55H,13-15,19-22H2,1-6H3,(H,48,59)(H,49,51)(H,50,57)/t23-,27+,32+/m1/s1
InChIKeyBDOAALUWSGYUDD-OBGDMLHESA-N
MW885.34 g/mol
LogP6.16
Rot. Bonds11

About methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129190244) has the molecular formula C42H48ClF3N8O8 and a molecular weight of 885.34 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID129190244
Molecular FormulaC42H48ClF3N8O8
Molecular Weight885.34 g/mol
Exact Mass884.32
IUPAC Namemethyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1C[C@@H](OC)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1
InChIInChI=1S/C42H48ClF3N8O8/c1-23-20-52(39(58)41(2,3)4)13-14-53(23)34-12-11-26(18-47-34)38(57)50-30-17-33(62-42(44,45)46)28(16-29(30)43)24-7-9-25(10-8-24)36-31(22-55)49-37(51-36)32-15-27(60-5)21-54(32)35(56)19-48-40(59)61-6/h7-12,16-18,23,27,32,55H,13-15,19-22H2,1-6H3,(H,48,59)(H,49,51)(H,50,57)/t23-,27+,32+/m1/s1
InChIKeyBDOAALUWSGYUDD-OBGDMLHESA-N
XLogP6.16
TPSA191.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.34
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129190244) is methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1C[C@@H](OC)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1.
What is the InChIKey of methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BDOAALUWSGYUDD-OBGDMLHESA-N. The full InChI is InChI=1S/C42H48ClF3N8O8/c1-23-20-52(39(58)41(2,3)4)13-14-53(23)34-12-11-26(18-47-34)38(57)50-30-17-33(62-42(44,45)46)28(16-29(30)43)24-7-9-25(10-8-24)36-31(22-55)49-37(51-36)32-15-27(60-5)21-54(32)35(56)19-48-40(59)61-6/h7-12,16-18,23,27,32,55H,13-15,19-22H2,1-6H3,(H,48,59)(H,49,51)(H,50,57)/t23-,27+,32+/m1/s1.
What are the key properties of methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 885.34 g/mol, XLogP of 6.16, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129190244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).