methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C53H61F4N7O6 — CID 58499015

IUPACmethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C53H61F4N7O6/c1-30-5-15-43(63(30)48(65)45(61-50(67)69-3)34-17-21-52(54,55)22-18-34)41-27-40(28-58-41)39-14-13-37-25-36(11-12-38(37)26-39)32-7-9-33(10-8-32)42-29-59-47(60-42)44-16-6-31(2)64(44)49(66)46(62-51(68)70-4)35-19-23-53(56,57)24-20-35/h7-14,25-26,28-31,34-35,43-46H,5-6,15-24,27H2,1-4H3,(H,59,60)(H,61,67)(H,62,68)/t30-,31-,43-,44-,45-,46-/m0/s1
InChIKeyKHMZBUZWTAMMBF-QIOWFHTKSA-N
MW968.11 g/mol
LogP10.61
Rot. Bonds11

About methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58499015) has the molecular formula C53H61F4N7O6 and a molecular weight of 968.11 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58499015
Molecular FormulaC53H61F4N7O6
Molecular Weight968.11 g/mol
Exact Mass967.46
IUPAC Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C53H61F4N7O6/c1-30-5-15-43(63(30)48(65)45(61-50(67)69-3)34-17-21-52(54,55)22-18-34)41-27-40(28-58-41)39-14-13-37-25-36(11-12-38(37)26-39)32-7-9-33(10-8-32)42-29-59-47(60-42)44-16-6-31(2)64(44)49(66)46(62-51(68)70-4)35-19-23-53(56,57)24-20-35/h7-14,25-26,28-31,34-35,43-46H,5-6,15-24,27H2,1-4H3,(H,59,60)(H,61,67)(H,62,68)/t30-,31-,43-,44-,45-,46-/m0/s1
InChIKeyKHMZBUZWTAMMBF-QIOWFHTKSA-N
XLogP10.61
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.11
LogP ≤ 510.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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CID 24737672
2-phenyl-1-[(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]ethanone
CID 24897548
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24898191
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49765036
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58499015) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)cc4)ccc3c2)C1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is KHMZBUZWTAMMBF-QIOWFHTKSA-N. The full InChI is InChI=1S/C53H61F4N7O6/c1-30-5-15-43(63(30)48(65)45(61-50(67)69-3)34-17-21-52(54,55)22-18-34)41-27-40(28-58-41)39-14-13-37-25-36(11-12-38(37)26-39)32-7-9-33(10-8-32)42-29-59-47(60-42)44-16-6-31(2)64(44)49(66)46(62-51(68)70-4)35-19-23-53(56,57)24-20-35/h7-14,25-26,28-31,34-35,43-46H,5-6,15-24,27H2,1-4H3,(H,59,60)(H,61,67)(H,62,68)/t30-,31-,43-,44-,45-,46-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 968.11 g/mol, XLogP of 10.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[4-[6-[4-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58499015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).