methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate

C25H35BN4O5 — CID 90137472

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C
InChIInChI=1S/C25H35BN4O5/c1-13(2)20(29-23(32)33-7)22(31)30-18-10-14(18)11-19(30)21-27-16-9-8-15(12-17(16)28-21)26-34-24(3,4)25(5,6)35-26/h8-9,12-14,18-20H,10-11H2,1-7H3,(H,27,28)(H,29,32)/t14?,18?,19-,20-/m0/s1
InChIKeyVFLBMFQTENHOLV-FJZQGJIISA-N
MW482.39 g/mol
LogP2.90
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate (PubChem CID 90137472) has the molecular formula C25H35BN4O5 and a molecular weight of 482.39 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
PubChem CID90137472
Molecular FormulaC25H35BN4O5
Molecular Weight482.39 g/mol
Exact Mass482.27
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C
InChIInChI=1S/C25H35BN4O5/c1-13(2)20(29-23(32)33-7)22(31)30-18-10-14(18)11-19(30)21-27-16-9-8-15(12-17(16)28-21)26-34-24(3,4)25(5,6)35-26/h8-9,12-14,18-20H,10-11H2,1-7H3,(H,27,28)(H,29,32)/t14?,18?,19-,20-/m0/s1
InChIKeyVFLBMFQTENHOLV-FJZQGJIISA-N
XLogP2.90
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate
CID 78002094
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,5S)-3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 147827899
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 123966041
methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122429518
methyl N-[3-methyl-1-oxo-1-[8-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 77473891
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
CID 144971100
methyl N-[(2S)-1-[(1S,2S,4S,6S)-4-[6-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 131967302
[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135314797
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58498748
methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134571104
methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59237098
ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144891117

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate (CID 90137472) is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?
The InChIKey is VFLBMFQTENHOLV-FJZQGJIISA-N. The full InChI is InChI=1S/C25H35BN4O5/c1-13(2)20(29-23(32)33-7)22(31)30-18-10-14(18)11-19(30)21-27-16-9-8-15(12-17(16)28-21)26-34-24(3,4)25(5,6)35-26/h8-9,12-14,18-20H,10-11H2,1-7H3,(H,27,28)(H,29,32)/t14?,18?,19-,20-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate has a molecular weight of 482.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 90137472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).