methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54ClF3N10O7 — CID 57334910

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)[C@H](C)C1
InChIInChI=1S/C46H54ClF3N10O7/c1-26(2)38(56-44(65)66-6)41(62)59-17-7-9-35(59)39-53-24-34(54-39)29-12-10-28(11-13-29)31-21-32(47)33(22-36(31)67-46(48,49)50)55-40(61)30-14-15-37(52-23-30)58-20-19-57(25-27(58)3)42(63)45(4)16-8-18-60(45)43(64)51-5/h10-15,21-24,26-27,35,38H,7-9,16-20,25H2,1-6H3,(H,51,64)(H,53,54)(H,55,61)(H,56,65)/t27-,35+,38+,45+/m1/s1
InChIKeyDHOACQNDIXPXJK-VKESTQSUSA-N
MW951.45 g/mol
LogP7.22
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57334910) has the molecular formula C46H54ClF3N10O7 and a molecular weight of 951.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57334910
Molecular FormulaC46H54ClF3N10O7
Molecular Weight951.45 g/mol
Exact Mass950.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)[C@H](C)C1
InChIInChI=1S/C46H54ClF3N10O7/c1-26(2)38(56-44(65)66-6)41(62)59-17-7-9-35(59)39-53-24-34(54-39)29-12-10-28(11-13-29)31-21-32(47)33(22-36(31)67-46(48,49)50)55-40(61)30-14-15-37(52-23-30)58-20-19-57(25-27(58)3)42(63)45(4)16-8-18-60(45)43(64)51-5/h10-15,21-24,26-27,35,38H,7-9,16-20,25H2,1-6H3,(H,51,64)(H,53,54)(H,55,61)(H,56,65)/t27-,35+,38+,45+/m1/s1
InChIKeyDHOACQNDIXPXJK-VKESTQSUSA-N
XLogP7.22
TPSA194.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.45
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57334910) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CCC[C@@]1(C)C(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)[C@H](C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DHOACQNDIXPXJK-VKESTQSUSA-N. The full InChI is InChI=1S/C46H54ClF3N10O7/c1-26(2)38(56-44(65)66-6)41(62)59-17-7-9-35(59)39-53-24-34(54-39)29-12-10-28(11-13-29)31-21-32(47)33(22-36(31)67-46(48,49)50)55-40(61)30-14-15-37(52-23-30)58-20-19-57(25-27(58)3)42(63)45(4)16-8-18-60(45)43(64)51-5/h10-15,21-24,26-27,35,38H,7-9,16-20,25H2,1-6H3,(H,51,64)(H,53,54)(H,55,61)(H,56,65)/t27-,35+,38+,45+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 951.45 g/mol, XLogP of 7.22, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methyl-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).