tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C51H61F2N9O7 — CID 58449696

About tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58449696) has the molecular formula C51H61F2N9O7 and a molecular weight of 950.10 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 58449696
• Molecular Formula: C51H61F2N9O7
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.47
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCOC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H61F2N9O7/c1-50(2,3)68-48(65)58-41(32-14-9-7-10-15-32)46(63)61-21-13-18-39(61)44-54-28-37(56-44)31-19-22-60(23-20-31)43-35(52)26-34(27-36(43)53)38-29-55-45(57-38)40-30-67-25-24-62(40)47(64)42(33-16-11-8-12-17-33)59-49(66)69-51(4,5)6/h7-12,14-17,26-29,31,39-42H,13,18-25,30H2,1-6H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t39-,40-,41+,42+/m0/s1
• InChIKey: MYNMZDBRUCVRDF-ATUXXYJQSA-N
• XLogP: 8.56
• TPSA: 187.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.10
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58449696) is tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCOC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MYNMZDBRUCVRDF-ATUXXYJQSA-N. The full InChI is InChI=1S/C51H61F2N9O7/c1-50(2,3)68-48(65)58-41(32-14-9-7-10-15-32)46(63)61-21-13-18-39(61)44-54-28-37(56-44)31-19-22-60(23-20-31)43-35(52)26-34(27-36(43)53)38-29-55-45(57-38)40-30-67-25-24-62(40)47(64)42(33-16-11-8-12-17-33)59-49(66)69-51(4,5)6/h7-12,14-17,26-29,31,39-42H,13,18-25,30H2,1-6H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t39-,40-,41+,42+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 950.10 g/mol, XLogP of 8.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58449696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).