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

C44H54N8O10 — CID 58313156

IUPACmethyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIInChI=1S/C44H54N8O10/c1-25(2)35(49-41(55)57-5)39(53)51-23-43(59-15-16-60-43)19-33(51)37-45-21-31(47-37)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-22-46-38(48-32)34-20-44(61-17-18-62-44)24-52(34)40(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-26,33-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-/m0/s1
InChIKeyVKCLQPYBIASBLZ-ZYADHFCISA-N
MW854.96 g/mol
LogP4.93
Rot. Bonds11

About methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313156) has the molecular formula C44H54N8O10 and a molecular weight of 854.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58313156
Molecular FormulaC44H54N8O10
Molecular Weight854.96 g/mol
Exact Mass854.40
IUPAC Namemethyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIInChI=1S/C44H54N8O10/c1-25(2)35(49-41(55)57-5)39(53)51-23-43(59-15-16-60-43)19-33(51)37-45-21-31(47-37)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-22-46-38(48-32)34-20-44(61-17-18-62-44)24-52(34)40(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-26,33-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-/m0/s1
InChIKeyVKCLQPYBIASBLZ-ZYADHFCISA-N
XLogP4.93
TPSA211.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313156) is methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VKCLQPYBIASBLZ-ZYADHFCISA-N. The full InChI is InChI=1S/C44H54N8O10/c1-25(2)35(49-41(55)57-5)39(53)51-23-43(59-15-16-60-43)19-33(51)37-45-21-31(47-37)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-22-46-38(48-32)34-20-44(61-17-18-62-44)24-52(34)40(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-26,33-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 854.96 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).