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

C24H33BN4O5 — CID 144971100

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC=C[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C
InChIInChI=1S/C24H33BN4O5/c1-14(2)19(28-22(31)32-7)21(30)29-12-8-9-18(29)20-26-16-11-10-15(13-17(16)27-20)25-33-23(3,4)24(5,6)34-25/h8-11,13-14,18-19H,12H2,1-7H3,(H,26,27)(H,28,31)/t18-,19-/m0/s1
InChIKeyPAFRAJONQOIUCB-OALUTQOASA-N
MW468.36 g/mol
LogP2.68
Rot. Bonds5

About 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

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 (PubChem CID 144971100) has the molecular formula C24H33BN4O5 and a molecular weight of 468.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID144971100
Molecular FormulaC24H33BN4O5
Molecular Weight468.36 g/mol
Exact Mass468.25
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC=C[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C
InChIInChI=1S/C24H33BN4O5/c1-14(2)19(28-22(31)32-7)21(30)29-12-8-9-18(29)20-26-16-11-10-15(13-17(16)27-20)25-33-23(3,4)24(5,6)34-25/h8-11,13-14,18-19H,12H2,1-7H3,(H,26,27)(H,28,31)/t18-,19-/m0/s1
InChIKeyPAFRAJONQOIUCB-OALUTQOASA-N
XLogP2.68
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 144971091
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
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
[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 71236180
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
methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 144904352
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70911747
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
CID 123723738
methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123510376
methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 129019018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CC=C[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-[(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?
The InChIKey is PAFRAJONQOIUCB-OALUTQOASA-N. The full InChI is InChI=1S/C24H33BN4O5/c1-14(2)19(28-22(31)32-7)21(30)29-12-8-9-18(29)20-26-16-11-10-15(13-17(16)27-20)25-33-23(3,4)24(5,6)34-25/h8-11,13-14,18-19H,12H2,1-7H3,(H,26,27)(H,28,31)/t18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.36 g/mol, XLogP of 2.68, 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-[(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 is sourced from PubChem (CID 144971100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).