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

C47H57N9O6 — CID 58565989

IUPACmethyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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)c5oc(C)nc45)cc3)[nH]1)C2)C(C)C)OC
InChIInChI=1S/C47H57N9O6/c1-25(2)37(50-27(5)60-7)41(57)55-23-29-15-17-46(55,19-29)43-48-21-35(52-43)32-11-9-31(10-12-32)33-13-14-34(40-39(33)51-28(6)62-40)36-22-49-44(53-36)47-18-16-30(20-47)24-56(47)42(58)38(26(3)4)54-45(59)61-8/h9-14,21-22,25-26,29-30,37-38,50H,5,15-20,23-24H2,1-4,6-8H3,(H,48,52)(H,49,53)(H,54,59)/t29-,30-,37-,38-,46-,47-/m0/s1
InChIKeySEJKZHNKUTXMFN-AQSRPQJQSA-N
MW844.03 g/mol
LogP7.37
Rot. Bonds13

About methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 58565989) has the molecular formula C47H57N9O6 and a molecular weight of 844.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 CID58565989
Molecular FormulaC47H57N9O6
Molecular Weight844.03 g/mol
Exact Mass843.44
IUPAC Namemethyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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)c5oc(C)nc45)cc3)[nH]1)C2)C(C)C)OC
InChIInChI=1S/C47H57N9O6/c1-25(2)37(50-27(5)60-7)41(57)55-23-29-15-17-46(55,19-29)43-48-21-35(52-43)32-11-9-31(10-12-32)33-13-14-34(40-39(33)51-28(6)62-40)36-22-49-44(53-36)47-18-16-30(20-47)24-56(47)42(58)38(26(3)4)54-45(59)61-8/h9-14,21-22,25-26,29-30,37-38,50H,5,15-20,23-24H2,1-4,6-8H3,(H,48,52)(H,49,53)(H,54,59)/t29-,30-,37-,38-,46-,47-/m0/s1
InChIKeySEJKZHNKUTXMFN-AQSRPQJQSA-N
XLogP7.37
TPSA183.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 58565989) is methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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)c5oc(C)nc45)cc3)[nH]1)C2)C(C)C)OC.
What is the InChIKey of methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 SEJKZHNKUTXMFN-AQSRPQJQSA-N. The full InChI is InChI=1S/C47H57N9O6/c1-25(2)37(50-27(5)60-7)41(57)55-23-29-15-17-46(55,19-29)43-48-21-35(52-43)32-11-9-31(10-12-32)33-13-14-34(40-39(33)51-28(6)62-40)36-22-49-44(53-36)47-18-16-30(20-47)24-56(47)42(58)38(26(3)4)54-45(59)61-8/h9-14,21-22,25-26,29-30,37-38,50H,5,15-20,23-24H2,1-4,6-8H3,(H,48,52)(H,49,53)(H,54,59)/t29-,30-,37-,38-,46-,47-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 844.03 g/mol, XLogP of 7.37, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1S,4S)-1-[5-[4-[4-[2-[(1S,4S)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-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 58565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).