methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C49H60N8O6 — CID 146519277

About methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 146519277) has the molecular formula C49H60N8O6 and a molecular weight of 857.07 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 146519277
• Molecular Formula: C49H60N8O6
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.46
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H]1C[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)C1
• InChI: InChI=1S/C49H60N8O6/c1-8-29(5)42(55-48(61)63-7)46(59)56-26-30(9-2)20-39(56)43-50-25-38(53-43)36-17-16-34-21-33(14-15-35(34)22-36)31-10-12-32(13-11-31)37-24-51-44(52-37)40-23-49(18-19-49)27-57(40)45(58)41(28(3)4)54-47(60)62-6/h10-17,21-22,24-25,28-30,39-42H,8-9,18-20,23,26-27H2,1-7H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29-,30-,39-,40-,41-,42-/m0/s1
• InChIKey: HMPHEMYFYZPBGO-VPGSQPSVSA-N
• XLogP: 8.79
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 146519277) is methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H]1C[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)C1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HMPHEMYFYZPBGO-VPGSQPSVSA-N. The full InChI is InChI=1S/C49H60N8O6/c1-8-29(5)42(55-48(61)63-7)46(59)56-26-30(9-2)20-39(56)43-50-25-38(53-43)36-17-16-34-21-33(14-15-35(34)22-36)31-10-12-32(13-11-31)37-24-51-44(52-37)40-23-49(18-19-49)27-57(40)45(58)41(28(3)4)54-47(60)62-6/h10-17,21-22,24-25,28-30,39-42H,8-9,18-20,23,26-27H2,1-7H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29-,30-,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 857.07 g/mol, XLogP of 8.79, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 146519277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).