methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H50F2N10O5 — CID 75184640

IUPACmethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H50F2N10O5/c1-66-49(65)58-42(32-13-6-3-7-14-32)48(64)61-22-10-17-40(61)45-54-29-38(56-45)34-25-35(50)43(36(51)26-34)59-23-18-30(19-24-59)37-28-53-44(55-37)39-16-9-21-60(39)47(63)41(31-11-4-2-5-12-31)57-46(62)33-15-8-20-52-27-33/h2-8,11-15,20,25-30,39-42H,9-10,16-19,21-24H2,1H3,(H,53,55)(H,54,56)(H,57,62)(H,58,65)
InChIKeyKMWWBUOBPACIAP-UHFFFAOYSA-N
MW897.00 g/mol
LogP7.45
Rot. Bonds12

About methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 75184640) has the molecular formula C49H50F2N10O5 and a molecular weight of 897.00 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID75184640
Molecular FormulaC49H50F2N10O5
Molecular Weight897.00 g/mol
Exact Mass896.39
IUPAC Namemethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H50F2N10O5/c1-66-49(65)58-42(32-13-6-3-7-14-32)48(64)61-22-10-17-40(61)45-54-29-38(56-45)34-25-35(50)43(36(51)26-34)59-23-18-30(19-24-59)37-28-53-44(55-37)39-16-9-21-60(39)47(63)41(31-11-4-2-5-12-31)57-46(62)33-15-8-20-52-27-33/h2-8,11-15,20,25-30,39-42H,9-10,16-19,21-24H2,1H3,(H,53,55)(H,54,56)(H,57,62)(H,58,65)
InChIKeyKMWWBUOBPACIAP-UHFFFAOYSA-N
XLogP7.45
TPSA181.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46909538
methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-9-oxo-acridin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46932232
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 57339451
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 57339466
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamate
CID 57611057
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-4-[(2S)-2-(methoxycarbonylamino)butanoyl]-4-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58313054
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313129
methyl N-[(1S)-2-[8,8-difluoro-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-azaspiro[4.5]decan-4-yl]-1-methyl-2-oxo-ethyl]carbamate
CID 58313130
methyl N-[(1S)-1-[8,8-difluoro-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-azaspiro[4.5]decane-4-carbonyl]-3-methyl-butyl]carbamate
CID 58313172

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 75184640) is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KMWWBUOBPACIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N10O5/c1-66-49(65)58-42(32-13-6-3-7-14-32)48(64)61-22-10-17-40(61)45-54-29-38(56-45)34-25-35(50)43(36(51)26-34)59-23-18-30(19-24-59)37-28-53-44(55-37)39-16-9-21-60(39)47(63)41(31-11-4-2-5-12-31)57-46(62)33-15-8-20-52-27-33/h2-8,11-15,20,25-30,39-42H,9-10,16-19,21-24H2,1H3,(H,53,55)(H,54,56)(H,57,62)(H,58,65).
What are the key properties of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 897.00 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 75184640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).