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

C45H55N9O6 — CID 70831297

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

methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70831297) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70831297
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@H](CCN)NC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C45H55N9O6/c1-7-53(42(56)38(26(2)3)52-44(58)60-6)27(4)39-47-23-35(49-39)29-10-8-28(9-11-29)30-12-13-32-21-33(15-14-31(32)20-30)36-24-48-40(50-36)37-22-45(17-18-45)25-54(37)41(55)34(16-19-46)51-43(57)59-5/h8-15,20-21,23-24,26-27,34,37-38H,7,16-19,22,25,46H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,34-,37-,38-/m0/s1
• InChIKey: UYPADDIEENFECW-NCBGWLBLSA-N
• XLogP: 6.70
• TPSA: 200.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate (CID 70831297) is methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate is CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@H](CCN)NC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1.

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

The InChIKey is UYPADDIEENFECW-NCBGWLBLSA-N. The full InChI is InChI=1S/C45H55N9O6/c1-7-53(42(56)38(26(2)3)52-44(58)60-6)27(4)39-47-23-35(49-39)29-10-8-28(9-11-29)30-12-13-32-21-33(15-14-31(32)20-30)36-24-48-40(50-36)37-22-45(17-18-45)25-54(37)41(55)34(16-19-46)51-43(57)59-5/h8-15,20-21,23-24,26-27,34,37-38H,7,16-19,22,25,46H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,34-,37-,38-/m0/s1.

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

methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 817.99 g/mol, XLogP of 6.70, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-amino-1-[(6S)-6-[5-[6-[4-[2-[(1S)-1-[ethyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).