methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C51H66N10O8 — CID 56847062

About methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 56847062) has the molecular formula C51H66N10O8 and a molecular weight of 947.15 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 56847062
• Molecular Formula: C51H66N10O8
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.51
• IUPAC Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@H](C)C5)[nH]4)c4cccn34)cc2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C51H66N10O8/c1-27-11-17-40(60(27)48(62)43(57-50(64)66-7)35-20-29(3)68-30(4)21-35)46-53-24-37(55-46)33-13-15-34(16-14-33)42-26-52-45(39-10-9-19-59(39)42)38-25-54-47(56-38)41-18-12-28(2)61(41)49(63)44(58-51(65)67-8)36-22-31(5)69-32(6)23-36/h9-10,13-16,19,24-32,35-36,40-41,43-44H,11-12,17-18,20-23H2,1-8H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t27-,28-,29-,30+,31+,32+,35?,40-,41-,43-,44-/m0/s1
• InChIKey: JFWCITBOLFKYIV-XUTLCRPHSA-N
• XLogP: 7.74
• TPSA: 210.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 56847062) is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@H](C)C5)[nH]4)c4cccn34)cc2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is JFWCITBOLFKYIV-XUTLCRPHSA-N. The full InChI is InChI=1S/C51H66N10O8/c1-27-11-17-40(60(27)48(62)43(57-50(64)66-7)35-20-29(3)68-30(4)21-35)46-53-24-37(55-46)33-13-15-34(16-14-33)42-26-52-45(39-10-9-19-59(39)42)38-25-54-47(56-38)41-18-12-28(2)61(41)49(63)44(58-51(65)67-8)36-22-31(5)69-32(6)23-36/h9-10,13-16,19,24-32,35-36,40-41,43-44H,11-12,17-18,20-23H2,1-8H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t27-,28-,29-,30+,31+,32+,35?,40-,41-,43-,44-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 947.15 g/mol, XLogP of 7.74, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 56847062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).