methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H55N7O4 — CID 123687287

IUPACmethyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(C)CC1c1ncc(CCc2ccc(CCc3cnc(C4CC(C)CN4C(=O)CC(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H55N7O4/c1-23(2)16-33(46)44-21-25(5)17-31(44)35-39-19-29(41-35)14-12-27-8-10-28(11-9-27)13-15-30-20-40-36(42-30)32-18-26(6)22-45(32)37(47)34(24(3)4)43-38(48)49-7/h8-11,19-20,23-26,31-32,34H,12-18,21-22H2,1-7H3,(H,39,41)(H,40,42)(H,43,48)
InChIKeyXAKIZBGKXVDHMX-UHFFFAOYSA-N
MW673.90 g/mol
LogP5.95
Rot. Bonds13

About methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123687287) has the molecular formula C38H55N7O4 and a molecular weight of 673.90 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123687287
Molecular FormulaC38H55N7O4
Molecular Weight673.90 g/mol
Exact Mass673.43
IUPAC Namemethyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(C)CC1c1ncc(CCc2ccc(CCc3cnc(C4CC(C)CN4C(=O)CC(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H55N7O4/c1-23(2)16-33(46)44-21-25(5)17-31(44)35-39-19-29(41-35)14-12-27-8-10-28(11-9-27)13-15-30-20-40-36(42-30)32-18-26(6)22-45(32)37(47)34(24(3)4)43-38(48)49-7/h8-11,19-20,23-26,31-32,34H,12-18,21-22H2,1-7H3,(H,39,41)(H,40,42)(H,43,48)
InChIKeyXAKIZBGKXVDHMX-UHFFFAOYSA-N
XLogP5.95
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53262479
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77483545
methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 89451548
methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46891990
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 88931968
methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 70666504
methyl N-[(2S)-1-[(2S,4S)-2-[6-[4-[4-[2-[(2S,4S)-1-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53469432
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90367713
methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299574

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123687287) is methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(CCc2ccc(CCc3cnc(C4CC(C)CN4C(=O)CC(C)C)[nH]3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is XAKIZBGKXVDHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O4/c1-23(2)16-33(46)44-21-25(5)17-31(44)35-39-19-29(41-35)14-12-27-8-10-28(11-9-27)13-15-30-20-40-36(42-30)32-18-26(6)22-45(32)37(47)34(24(3)4)43-38(48)49-7/h8-11,19-20,23-26,31-32,34H,12-18,21-22H2,1-7H3,(H,39,41)(H,40,42)(H,43,48).
What are the key properties of methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 673.90 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-[4-methyl-2-[5-[2-[4-[2-[2-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123687287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).