methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C27H38BN3O5 — CID 158838568

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C27H38BN3O5/c1-15(2)22(30-25(33)34-7)24(32)31-19-10-8-16(13-19)23(31)21-14-17-12-18(9-11-20(17)29-21)28-35-26(3,4)27(5,6)36-28/h9,11-12,15-16,19,22-23H,8,10,13-14H2,1-7H3,(H,30,33)/t16?,19?,22-,23-/m0/s1
InChIKeyIXYGJPIQGDSQLU-KUQVVJQXSA-N
MW495.43 g/mol
LogP3.37
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 158838568) has the molecular formula C27H38BN3O5 and a molecular weight of 495.43 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
PubChem CID158838568
Molecular FormulaC27H38BN3O5
Molecular Weight495.43 g/mol
Exact Mass495.29
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C27H38BN3O5/c1-15(2)22(30-25(33)34-7)24(32)31-19-10-8-16(13-19)23(31)21-14-17-12-18(9-11-20(17)29-21)28-35-26(3,4)27(5,6)36-28/h9,11-12,15-16,19,22-23H,8,10,13-14H2,1-7H3,(H,30,33)/t16?,19?,22-,23-/m0/s1
InChIKeyIXYGJPIQGDSQLU-KUQVVJQXSA-N
XLogP3.37
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348717
tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498699
tert-butyl (1R,3S,4R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 58545512
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 89728301
tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 91366371
methyl N-[(2S)-1-[(1R,3S,4S)-3-(3,5-dimethyl-3H-indol-2-yl)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 117969333
methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123191066
methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123359893
methyl N-[1-[2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123527579
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-6-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158750353
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 159928364
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
CID 160043203

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 158838568) is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The InChIKey is IXYGJPIQGDSQLU-KUQVVJQXSA-N. The full InChI is InChI=1S/C27H38BN3O5/c1-15(2)22(30-25(33)34-7)24(32)31-19-10-8-16(13-19)23(31)21-14-17-12-18(9-11-20(17)29-21)28-35-26(3,4)27(5,6)36-28/h9,11-12,15-16,19,22-23H,8,10,13-14H2,1-7H3,(H,30,33)/t16?,19?,22-,23-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 495.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 158838568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).