N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

C47H51F2N9O4 — CID 76789166

IUPACN-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C(NC(=O)C1CC1)c1ccccc1)c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1
InChIInChI=1S/C47H51F2N9O4/c1-27(52-46(61)39(29-9-4-2-5-10-29)55-44(59)31-14-15-31)42-50-25-36(53-42)28-18-21-57(22-19-28)41-34(48)23-33(24-35(41)49)37-26-51-43(54-37)38-13-8-20-58(38)47(62)40(30-11-6-3-7-12-30)56-45(60)32-16-17-32/h2-7,9-12,23-28,31-32,38-40H,8,13-22H2,1H3,(H,50,53)(H,51,54)(H,52,61)(H,55,59)(H,56,60)
InChIKeyZJPGVVYHVURCBH-UHFFFAOYSA-N
MW843.98 g/mol
LogP6.84
Rot. Bonds14

About N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 76789166) has the molecular formula C47H51F2N9O4 and a molecular weight of 843.98 g/mol. Its IUPAC name is N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
PubChem CID76789166
Molecular FormulaC47H51F2N9O4
Molecular Weight843.98 g/mol
Exact Mass843.40
IUPAC NameN-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C(NC(=O)C1CC1)c1ccccc1)c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1
InChIInChI=1S/C47H51F2N9O4/c1-27(52-46(61)39(29-9-4-2-5-10-29)55-44(59)31-14-15-31)42-50-25-36(53-42)28-18-21-57(22-19-28)41-34(48)23-33(24-35(41)49)37-26-51-43(54-37)38-13-8-20-58(38)47(62)40(30-11-6-3-7-12-30)56-45(60)32-16-17-32/h2-7,9-12,23-28,31-32,38-40H,8,13-22H2,1H3,(H,50,53)(H,51,54)(H,52,61)(H,55,59)(H,56,60)
InChIKeyZJPGVVYHVURCBH-UHFFFAOYSA-N
XLogP6.84
TPSA168.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.98
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449731
N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
CID 76789067
tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89056395
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449412
methyl N-[2-[2-[5-[4-[4-[2-[4-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 76789227
tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449696
methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58449433
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46918048
N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
CID 46236070
N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
CID 77400375
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449746
[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 76789166) is N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is CC(NC(=O)C(NC(=O)C1CC1)c1ccccc1)c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1.
What is the InChIKey of N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The InChIKey is ZJPGVVYHVURCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N9O4/c1-27(52-46(61)39(29-9-4-2-5-10-29)55-44(59)31-14-15-31)42-50-25-36(53-42)28-18-21-57(22-19-28)41-34(48)23-33(24-35(41)49)37-26-51-43(54-37)38-13-8-20-58(38)47(62)40(30-11-6-3-7-12-30)56-45(60)32-16-17-32/h2-7,9-12,23-28,31-32,38-40H,8,13-22H2,1H3,(H,50,53)(H,51,54)(H,52,61)(H,55,59)(H,56,60).
What are the key properties of N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 843.98 g/mol, XLogP of 6.84, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[5-[1-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]ethylamino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 76789166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).