methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53FN8O6 — CID 134149600

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
InChIInChI=1S/C44H53FN8O6/c1-22(2)37(50-43(56)58-5)41(54)52-13-7-8-33(52)39-46-19-31(48-39)28-14-24-9-11-26-16-29(17-27-12-10-25(15-28)35(24)36(26)27)32-20-47-40(49-32)34-18-30(45)21-53(34)42(55)38(23(3)4)51-44(57)59-6/h14-17,19-20,22-23,30,33-34,37-38H,7-13,18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t30-,33+,34+,37+,38+/m1/s1
InChIKeyGCYUXQLESLZEOI-DNJHWWOESA-N
MW808.96 g/mol
LogP6.37
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134149600) has the molecular formula C44H53FN8O6 and a molecular weight of 808.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134149600
Molecular FormulaC44H53FN8O6
Molecular Weight808.96 g/mol
Exact Mass808.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
InChIInChI=1S/C44H53FN8O6/c1-22(2)37(50-43(56)58-5)41(54)52-13-7-8-33(52)39-46-19-31(48-39)28-14-24-9-11-26-16-29(17-27-12-10-25(15-28)35(24)36(26)27)32-20-47-40(49-32)34-18-30(45)21-53(34)42(55)38(23(3)4)51-44(57)59-6/h14-17,19-20,22-23,30,33-34,37-38H,7-13,18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t30-,33+,34+,37+,38+/m1/s1
InChIKeyGCYUXQLESLZEOI-DNJHWWOESA-N
XLogP6.37
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-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-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134149600) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GCYUXQLESLZEOI-DNJHWWOESA-N. The full InChI is InChI=1S/C44H53FN8O6/c1-22(2)37(50-43(56)58-5)41(54)52-13-7-8-33(52)39-46-19-31(48-39)28-14-24-9-11-26-16-29(17-27-12-10-25(15-28)35(24)36(26)27)32-20-47-40(49-32)34-18-30(45)21-53(34)42(55)38(23(3)4)51-44(57)59-6/h14-17,19-20,22-23,30,33-34,37-38H,7-13,18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t30-,33+,34+,37+,38+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.96 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134149600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).