methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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 76789165

About methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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 76789165) has the molecular formula C50H52F2N10O5 and a molecular weight of 911.03 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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 Name: methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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: 76789165
• Molecular Formula: C50H52F2N10O5
• Molecular Weight: 911.03 g/mol
• Exact Mass: 910.41
• IUPAC Name: methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)Cc5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
• InChI: 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)
• InChIKey: PASBWOQKXJCKCM-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 181.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.03
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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 76789165) is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)Cc5cccnc5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-UHFFFAOYSA-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).

What are the key properties of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[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 76789165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).