methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H57F2N9O4 — CID 58449444

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC[C@H]1c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C49H57F2N9O4/c1-64-49(63)56-42(33-14-5-2-6-15-33)47(61)59-24-12-9-18-40(59)45-52-30-38(54-45)32-20-26-58(27-21-32)44-36(50)28-35(29-37(44)51)39-31-53-46(55-39)41-19-13-25-60(41)48(62)43(34-16-7-3-8-17-34)57-22-10-4-11-23-57/h2-3,5-8,14-17,28-32,40-43H,4,9-13,18-27H2,1H3,(H,52,54)(H,53,55)(H,56,63)/t40-,41-,42+,43+/m0/s1
InChIKeyPTDOXGXFRPWWQT-SKQWTEPWSA-N
MW874.05 g/mol
LogP8.50
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58449444) has the molecular formula C49H57F2N9O4 and a molecular weight of 874.05 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID58449444
Molecular FormulaC49H57F2N9O4
Molecular Weight874.05 g/mol
Exact Mass873.45
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC[C@H]1c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C49H57F2N9O4/c1-64-49(63)56-42(33-14-5-2-6-15-33)47(61)59-24-12-9-18-40(59)45-52-30-38(54-45)32-20-26-58(27-21-32)44-36(50)28-35(29-37(44)51)39-31-53-46(55-39)41-19-13-25-60(41)48(62)43(34-16-7-3-8-17-34)57-22-10-4-11-23-57/h2-3,5-8,14-17,28-32,40-43H,4,9-13,18-27H2,1H3,(H,52,54)(H,53,55)(H,56,63)/t40-,41-,42+,43+/m0/s1
InChIKeyPTDOXGXFRPWWQT-SKQWTEPWSA-N
XLogP8.50
TPSA142.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.05
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58449444) is methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC[C@H]1c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is PTDOXGXFRPWWQT-SKQWTEPWSA-N. The full InChI is InChI=1S/C49H57F2N9O4/c1-64-49(63)56-42(33-14-5-2-6-15-33)47(61)59-24-12-9-18-40(59)45-52-30-38(54-45)32-20-26-58(27-21-32)44-36(50)28-35(29-37(44)51)39-31-53-46(55-39)41-19-13-25-60(41)48(62)43(34-16-7-3-8-17-34)57-22-10-4-11-23-57/h2-3,5-8,14-17,28-32,40-43H,4,9-13,18-27H2,1H3,(H,52,54)(H,53,55)(H,56,63)/t40-,41-,42+,43+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 874.05 g/mol, XLogP of 8.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58449444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).