benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C51H54N6O8 — CID 157213113

IUPACbenzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)OCc7ccccc7)nc6c5)ccc4c3)C1)OCCO2)C(C)C
InChIInChI=1S/C51H54N6O8/c1-30(2)45(54-49(60)62-3)48(59)56-29-51(64-19-20-65-51)26-44(56)41-24-38(27-52-41)35-16-15-32-21-34(14-13-33(32)22-35)36-17-18-39-40(23-36)53-46(55-47(39)58)43-25-37-11-7-8-12-42(37)57(43)50(61)63-28-31-9-5-4-6-10-31/h4-6,9-10,13-18,21-23,27,30,37,42-45H,7-8,11-12,19-20,24-26,28-29H2,1-3H3,(H,54,60)(H,53,55,58)/t37-,42-,43-,44-,45-/m0/s1
InChIKeyAHDFJMRHXWXXQU-XANGDDIYSA-N
MW879.03 g/mol
LogP8.30
Rot. Bonds9

About benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 157213113) has the molecular formula C51H54N6O8 and a molecular weight of 879.03 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID157213113
Molecular FormulaC51H54N6O8
Molecular Weight879.03 g/mol
Exact Mass878.40
IUPAC Namebenzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)OCc7ccccc7)nc6c5)ccc4c3)C1)OCCO2)C(C)C
InChIInChI=1S/C51H54N6O8/c1-30(2)45(54-49(60)62-3)48(59)56-29-51(64-19-20-65-51)26-44(56)41-24-38(27-52-41)35-16-15-32-21-34(14-13-33(32)22-35)36-17-18-39-40(23-36)53-46(55-47(39)58)43-25-37-11-7-8-12-42(37)57(43)50(61)63-28-31-9-5-4-6-10-31/h4-6,9-10,13-18,21-23,27,30,37,42-45H,7-8,11-12,19-20,24-26,28-29H2,1-3H3,(H,54,60)(H,53,55,58)/t37-,42-,43-,44-,45-/m0/s1
InChIKeyAHDFJMRHXWXXQU-XANGDDIYSA-N
XLogP8.30
TPSA164.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 157213113) is benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)OCc7ccccc7)nc6c5)ccc4c3)C1)OCCO2)C(C)C.
What is the InChIKey of benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is AHDFJMRHXWXXQU-XANGDDIYSA-N. The full InChI is InChI=1S/C51H54N6O8/c1-30(2)45(54-49(60)62-3)48(59)56-29-51(64-19-20-65-51)26-44(56)41-24-38(27-52-41)35-16-15-32-21-34(14-13-33(32)22-35)36-17-18-39-40(23-36)53-46(55-47(39)58)43-25-37-11-7-8-12-42(37)57(43)50(61)63-28-31-9-5-4-6-10-31/h4-6,9-10,13-18,21-23,27,30,37,42-45H,7-8,11-12,19-20,24-26,28-29H2,1-3H3,(H,54,60)(H,53,55,58)/t37-,42-,43-,44-,45-/m0/s1.
What are the key properties of benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 879.03 g/mol, XLogP of 8.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 157213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).