methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H54N8O11 — CID 136931645

About methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 136931645) has the molecular formula C47H54N8O11 and a molecular weight of 906.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 136931645
• Molecular Formula: C47H54N8O11
• Molecular Weight: 906.99 g/mol
• Exact Mass: 906.39
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)nc6c5)ccc4c3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C47H54N8O11/c1-25(2)37(51-44(59)61-5)42(57)54-23-46(63-13-14-64-46)20-35(54)39-48-22-34(50-39)31-10-9-27-17-28(7-8-29(27)18-31)30-11-12-32-33(19-30)49-40(53-41(32)56)36-21-47(65-15-16-66-47)24-55(36)43(58)38(26(3)4)52-45(60)62-6/h7-12,17-19,22,25-26,35-38H,13-16,20-21,23-24H2,1-6H3,(H,48,50)(H,51,59)(H,52,60)(H,49,53,56)/t35-,36-,37-,38-/m0/s1
• InChIKey: CJMQHTJUPCRPJE-ZQWQDMLBSA-N
• XLogP: 4.93
• TPSA: 228.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.99
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 136931645) is methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)nc6c5)ccc4c3)[nH]1)OCCO2)C(C)C.

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

The InChIKey is CJMQHTJUPCRPJE-ZQWQDMLBSA-N. The full InChI is InChI=1S/C47H54N8O11/c1-25(2)37(51-44(59)61-5)42(57)54-23-46(63-13-14-64-46)20-35(54)39-48-22-34(50-39)31-10-9-27-17-28(7-8-29(27)18-31)30-11-12-32-33(19-30)49-40(53-41(32)56)36-21-47(65-15-16-66-47)24-55(36)43(58)38(26(3)4)52-45(60)62-6/h7-12,17-19,22,25-26,35-38H,13-16,20-21,23-24H2,1-6H3,(H,48,50)(H,51,59)(H,52,60)(H,49,53,56)/t35-,36-,37-,38-/m0/s1.

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

methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 906.99 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 136931645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).