methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H54N10O7 — CID 58565966

IUPACmethyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N[C@H](C(=O)N1C[C@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5ocnc45)c4ncoc34)[nH]1)C2)C(C)C)OC
InChIInChI=1S/C47H54N10O7/c1-24(2)35(52-26(5)61-6)41(58)56-20-27-12-14-46(56,16-27)43-48-18-33(53-43)31-10-8-29(37-39(31)63-22-50-37)30-9-11-32(40-38(30)51-23-64-40)34-19-49-44(54-34)47-15-13-28(17-47)21-57(47)42(59)36(25(3)4)55-45(60)62-7/h8-11,18-19,22-25,27-28,35-36,52H,5,12-17,20-21H2,1-4,6-7H3,(H,48,53)(H,49,54)(H,55,60)/t27-,28-,35-,36-,46-,47-/m0/s1
InChIKeyYLHBWRHFBUOFOG-YSKXCWKOSA-N
MW871.01 g/mol
LogP7.20
Rot. Bonds13

About methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58565966) has the molecular formula C47H54N10O7 and a molecular weight of 871.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58565966
Molecular FormulaC47H54N10O7
Molecular Weight871.01 g/mol
Exact Mass870.42
IUPAC Namemethyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N[C@H](C(=O)N1C[C@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5ocnc45)c4ncoc34)[nH]1)C2)C(C)C)OC
InChIInChI=1S/C47H54N10O7/c1-24(2)35(52-26(5)61-6)41(58)56-20-27-12-14-46(56,16-27)43-48-18-33(53-43)31-10-8-29(37-39(31)63-22-50-37)30-9-11-32(40-38(30)51-23-64-40)34-19-49-44(54-34)47-15-13-28(17-47)21-57(47)42(59)36(25(3)4)55-45(60)62-7/h8-11,18-19,22-25,27-28,35-36,52H,5,12-17,20-21H2,1-4,6-7H3,(H,48,53)(H,49,54)(H,55,60)/t27-,28-,35-,36-,46-,47-/m0/s1
InChIKeyYLHBWRHFBUOFOG-YSKXCWKOSA-N
XLogP7.20
TPSA209.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-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-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58565966) is methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N[C@H](C(=O)N1C[C@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5ocnc45)c4ncoc34)[nH]1)C2)C(C)C)OC.
What is the InChIKey of methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YLHBWRHFBUOFOG-YSKXCWKOSA-N. The full InChI is InChI=1S/C47H54N10O7/c1-24(2)35(52-26(5)61-6)41(58)56-20-27-12-14-46(56,16-27)43-48-18-33(53-43)31-10-8-29(37-39(31)63-22-50-37)30-9-11-32(40-38(30)51-23-64-40)34-19-49-44(54-34)47-15-13-28(17-47)21-57(47)42(59)36(25(3)4)55-45(60)62-7/h8-11,18-19,22-25,27-28,35-36,52H,5,12-17,20-21H2,1-4,6-7H3,(H,48,53)(H,49,54)(H,55,60)/t27-,28-,35-,36-,46-,47-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.01 g/mol, XLogP of 7.20, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[7-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58565966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).