methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C47H56N8O8 — CID 130401770

About methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401770) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 130401770
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@H]7CCCC[C@H]7C(=O)N(NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C47H56N8O8/c1-27(2)40(52-45(58)60-5)44(57)54-26-47(62-19-20-63-47)23-39(54)42-49-24-37(51-42)30-13-11-29(12-14-30)31-15-16-33-22-34(18-17-32(33)21-31)38-25-48-41(50-38)35-9-7-8-10-36(35)43(56)55(28(3)4)53-46(59)61-6/h11-18,21-22,24-25,27-28,35-36,39-40H,7-10,19-20,23,26H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t35-,36+,39-,40?/m0/s1
• InChIKey: HKPVZKUGTCQEOV-RVABJIIMSA-N
• XLogP: 7.47
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130401770) is methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)NC(C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@H]7CCCC[C@H]7C(=O)N(NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is HKPVZKUGTCQEOV-RVABJIIMSA-N. The full InChI is InChI=1S/C47H56N8O8/c1-27(2)40(52-45(58)60-5)44(57)54-26-47(62-19-20-63-47)23-39(54)42-49-24-37(51-42)30-13-11-29(12-14-30)31-15-16-33-22-34(18-17-32(33)21-31)38-25-48-41(50-38)35-9-7-8-10-36(35)43(56)55(28(3)4)53-46(59)61-6/h11-18,21-22,24-25,27-28,35-36,39-40H,7-10,19-20,23,26H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t35-,36+,39-,40?/m0/s1.

What are the key properties of methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 861.01 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1R,2S)-2-[5-[6-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).