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

C48H55N7O11 — CID 161270040

IUPACmethyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)nc6c5)ccc4c3)C1)OCCO2)C(C)C
InChIInChI=1S/C48H55N7O11/c1-26(2)39(51-45(59)61-5)43(57)54-24-47(63-13-14-64-47)21-37(54)36-20-33(23-49-36)31-10-9-28-17-30(8-7-29(28)18-31)32-11-12-34-35(19-32)50-41(53-42(34)56)38-22-48(65-15-16-66-48)25-55(38)44(58)40(27(3)4)52-46(60)62-6/h7-12,17-19,23,26-27,37-40H,13-16,20-22,24-25H2,1-6H3,(H,51,59)(H,52,60)(H,50,53,56)/t37-,38-,39-,40-/m0/s1
InChIKeyPADRMLWMHFXXQI-YKKXUYLKSA-N
MW906.01 g/mol
LogP5.05
Rot. Bonds10

About methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161270040) has the molecular formula C48H55N7O11 and a molecular weight of 906.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161270040
Molecular FormulaC48H55N7O11
Molecular Weight906.01 g/mol
Exact Mass905.40
IUPAC Namemethyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)nc6c5)ccc4c3)C1)OCCO2)C(C)C
InChIInChI=1S/C48H55N7O11/c1-26(2)39(51-45(59)61-5)43(57)54-24-47(63-13-14-64-47)21-37(54)36-20-33(23-49-36)31-10-9-28-17-30(8-7-29(28)18-31)32-11-12-34-35(19-32)50-41(53-42(34)56)38-22-48(65-15-16-66-48)25-55(38)44(58)40(27(3)4)52-46(60)62-6/h7-12,17-19,23,26-27,37-40H,13-16,20-22,24-25H2,1-6H3,(H,51,59)(H,52,60)(H,50,53,56)/t37-,38-,39-,40-/m0/s1
InChIKeyPADRMLWMHFXXQI-YKKXUYLKSA-N
XLogP5.05
TPSA212.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161270040) is methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)nc6c5)ccc4c3)C1)OCCO2)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PADRMLWMHFXXQI-YKKXUYLKSA-N. The full InChI is InChI=1S/C48H55N7O11/c1-26(2)39(51-45(59)61-5)43(57)54-24-47(63-13-14-64-47)21-37(54)36-20-33(23-49-36)31-10-9-28-17-30(8-7-29(28)18-31)32-11-12-34-35(19-32)50-41(53-42(34)56)38-22-48(65-15-16-66-48)25-55(38)44(58)40(27(3)4)52-46(60)62-6/h7-12,17-19,23,26-27,37-40H,13-16,20-22,24-25H2,1-6H3,(H,51,59)(H,52,60)(H,50,53,56)/t37-,38-,39-,40-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 906.01 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161270040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).