methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate

C25H36BN3O6 — CID 146746195

IUPACmethyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C25H36BN3O6/c1-15(28-22(30)21(16(2)32-7)29-23(31)33-8)20-13-18(14-27-20)17-9-11-19(12-10-17)26-34-24(3,4)25(5,6)35-26/h9-12,14-16,21H,13H2,1-8H3,(H,28,30)(H,29,31)/t15-,16+,21-/m0/s1
InChIKeyRMBCGMDEAKEIHL-MRUHUIDDSA-N
MW485.39 g/mol
LogP2.44
Rot. Bonds8

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate (PubChem CID 146746195) has the molecular formula C25H36BN3O6 and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate
PubChem CID146746195
Molecular FormulaC25H36BN3O6
Molecular Weight485.39 g/mol
Exact Mass485.27
IUPAC Namemethyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C25H36BN3O6/c1-15(28-22(30)21(16(2)32-7)29-23(31)33-8)20-13-18(14-27-20)17-9-11-19(12-10-17)26-34-24(3,4)25(5,6)35-26/h9-12,14-16,21H,13H2,1-8H3,(H,28,30)(H,29,31)/t15-,16+,21-/m0/s1
InChIKeyRMBCGMDEAKEIHL-MRUHUIDDSA-N
XLogP2.44
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]cyclopropyl]amino]butan-2-yl]carbamate
CID 140809150
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809124
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809144
methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 158446500
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate
CID 91591117
methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 140809241
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-[(2S)-1-[(4R)-2,2-dimethyl-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144903846
tert-butyl (2S,5S)-2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 153171383
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate (CID 146746195) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate?
The InChIKey is RMBCGMDEAKEIHL-MRUHUIDDSA-N. The full InChI is InChI=1S/C25H36BN3O6/c1-15(28-22(30)21(16(2)32-7)29-23(31)33-8)20-13-18(14-27-20)17-9-11-19(12-10-17)26-34-24(3,4)25(5,6)35-26/h9-12,14-16,21H,13H2,1-8H3,(H,28,30)(H,29,31)/t15-,16+,21-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate?
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate has a molecular weight of 485.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 146746195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).