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

C46H53N7O9 — CID 161421138

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

methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161421138) has the molecular formula C46H53N7O9 and a molecular weight of 847.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161421138
• Molecular Formula: C46H53N7O9
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)ccc4c3)C1)OCCO2)C(C)C
• InChI: InChI=1S/C46H53N7O9/c1-25(2)38(49-44(57)59-5)42(55)52-15-7-8-36(52)40-48-34-20-31(13-14-33(34)41(54)51-40)29-10-9-28-19-30(12-11-27(28)18-29)32-21-35(47-23-32)37-22-46(61-16-17-62-46)24-53(37)43(56)39(26(3)4)50-45(58)60-6/h9-14,18-20,23,25-26,36-39H,7-8,15-17,21-22,24H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54)/t36-,37-,38-,39-/m0/s1
• InChIKey: JPOAQAIRUNSAIF-GTKRZRNESA-N
• XLogP: 5.70
• TPSA: 193.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161421138) is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)ccc4c3)C1)OCCO2)C(C)C.

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

The InChIKey is JPOAQAIRUNSAIF-GTKRZRNESA-N. The full InChI is InChI=1S/C46H53N7O9/c1-25(2)38(49-44(57)59-5)42(55)52-15-7-8-36(52)40-48-34-20-31(13-14-33(34)41(54)51-40)29-10-9-28-19-30(12-11-27(28)18-29)32-21-35(47-23-32)37-22-46(61-16-17-62-46)24-53(37)43(56)39(26(3)4)50-45(58)60-6/h9-14,18-20,23,25-26,36-39H,7-8,15-17,21-22,24H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54)/t36-,37-,38-,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.97 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161421138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).