methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H52F2N10O5 — CID 58449680

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]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)Cc5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C50H52F2N10O5/c1-67-50(66)59-44(34-14-6-3-7-15-34)49(65)62-22-10-17-41(62)47-55-30-39(57-47)35-26-36(51)45(37(52)27-35)60-23-18-32(19-24-60)38-29-54-46(56-38)40-16-9-21-61(40)48(64)43(33-12-4-2-5-13-33)58-42(63)25-31-11-8-20-53-28-31/h2-8,11-15,20,26-30,32,40-41,43-44H,9-10,16-19,21-25H2,1H3,(H,54,56)(H,55,57)(H,58,63)(H,59,66)/t40-,41-,43+,44+/m0/s1
InChIKeyPASBWOQKXJCKCM-STDQWCJXSA-N
MW911.03 g/mol
LogP7.38
Rot. Bonds13

About methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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 58449680) has the molecular formula C50H52F2N10O5 and a molecular weight of 911.03 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-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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 CID58449680
Molecular FormulaC50H52F2N10O5
Molecular Weight911.03 g/mol
Exact Mass910.41
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]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)Cc5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C50H52F2N10O5/c1-67-50(66)59-44(34-14-6-3-7-15-34)49(65)62-22-10-17-41(62)47-55-30-39(57-47)35-26-36(51)45(37(52)27-35)60-23-18-32(19-24-60)38-29-54-46(56-38)40-16-9-21-61(40)48(64)43(33-12-4-2-5-13-33)58-42(63)25-31-11-8-20-53-28-31/h2-8,11-15,20,26-30,32,40-41,43-44H,9-10,16-19,21-25H2,1H3,(H,54,56)(H,55,57)(H,58,63)(H,59,66)/t40-,41-,43+,44+/m0/s1
InChIKeyPASBWOQKXJCKCM-STDQWCJXSA-N
XLogP7.38
TPSA181.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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 58449680) is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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)Cc5cccnc5)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-[(2-pyridin-3-ylacetyl)amino]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 PASBWOQKXJCKCM-STDQWCJXSA-N. The full InChI is InChI=1S/C50H52F2N10O5/c1-67-50(66)59-44(34-14-6-3-7-15-34)49(65)62-22-10-17-41(62)47-55-30-39(57-47)35-26-36(51)45(37(52)27-35)60-23-18-32(19-24-60)38-29-54-46(56-38)40-16-9-21-61(40)48(64)43(33-12-4-2-5-13-33)58-42(63)25-31-11-8-20-53-28-31/h2-8,11-15,20,26-30,32,40-41,43-44H,9-10,16-19,21-25H2,1H3,(H,54,56)(H,55,57)(H,58,63)(H,59,66)/t40-,41-,43+,44+/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-[(2-pyridin-3-ylacetyl)amino]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-[(2-pyridin-3-ylacetyl)amino]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 911.03 g/mol, XLogP of 7.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(2-pyridin-3-ylacetyl)amino]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 58449680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).