methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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

C49H56F2N10O5 — CID 58449475

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H56F2N10O5/c1-66-49(65)57-42(33-15-7-3-8-16-33)47(63)61-24-12-18-40(61)45-53-30-38(55-45)34-27-35(50)43(36(51)28-34)58-25-19-31(20-26-58)37-29-52-44(54-37)39-17-11-23-60(39)46(62)41(32-13-5-2-6-14-32)56-48(64)59-21-9-4-10-22-59/h2-3,5-8,13-16,27-31,39-42H,4,9-12,17-26H2,1H3,(H,52,54)(H,53,55)(H,56,64)(H,57,65)/t39-,40-,41+,42+/m0/s1
InChIKeyMNZMBQSKMUINCK-ATUXXYJQSA-N
MW903.05 g/mol
LogP7.82
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 58449475) has the molecular formula C49H56F2N10O5 and a molecular weight of 903.05 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 CID58449475
Molecular FormulaC49H56F2N10O5
Molecular Weight903.05 g/mol
Exact Mass902.44
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H56F2N10O5/c1-66-49(65)57-42(33-15-7-3-8-16-33)47(63)61-24-12-18-40(61)45-53-30-38(55-45)34-27-35(50)43(36(51)28-34)58-25-19-31(20-26-58)37-29-52-44(54-37)39-17-11-23-60(39)46(62)41(32-13-5-2-6-14-32)56-48(64)59-21-9-4-10-22-59/h2-3,5-8,13-16,27-31,39-42H,4,9-12,17-26H2,1H3,(H,52,54)(H,53,55)(H,56,64)(H,57,65)/t39-,40-,41+,42+/m0/s1
InChIKeyMNZMBQSKMUINCK-ATUXXYJQSA-N
XLogP7.82
TPSA171.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 58449475) is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 MNZMBQSKMUINCK-ATUXXYJQSA-N. The full InChI is InChI=1S/C49H56F2N10O5/c1-66-49(65)57-42(33-15-7-3-8-16-33)47(63)61-24-12-18-40(61)45-53-30-38(55-45)34-27-35(50)43(36(51)28-34)58-25-19-31(20-26-58)37-29-52-44(54-37)39-17-11-23-60(39)46(62)41(32-13-5-2-6-14-32)56-48(64)59-21-9-4-10-22-59/h2-3,5-8,13-16,27-31,39-42H,4,9-12,17-26H2,1H3,(H,52,54)(H,53,55)(H,56,64)(H,57,65)/t39-,40-,41+,42+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 903.05 g/mol, XLogP of 7.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-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 58449475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).