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

C26H36BN3O6 — CID 140809150

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CC1)[C@@H](C)OC
InChIInChI=1S/C26H36BN3O6/c1-16(33-6)21(29-23(32)34-7)22(31)30-26(12-13-26)20-14-18(15-28-20)17-8-10-19(11-9-17)27-35-24(2,3)25(4,5)36-27/h8-11,15-16,21H,12-14H2,1-7H3,(H,29,32)(H,30,31)/t16-,21+/m1/s1
InChIKeyIIEFJGMXEXEBSZ-IERDGZPVSA-N
MW497.40 g/mol
LogP2.58
Rot. Bonds8

About 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

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 (PubChem CID 140809150) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140809150
Molecular FormulaC26H36BN3O6
Molecular Weight497.40 g/mol
Exact Mass497.27
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CC1)[C@@H](C)OC
InChIInChI=1S/C26H36BN3O6/c1-16(33-6)21(29-23(32)34-7)22(31)30-26(12-13-26)20-14-18(15-28-20)17-8-10-19(11-9-17)27-35-24(2,3)25(4,5)36-27/h8-11,15-16,21H,12-14H2,1-7H3,(H,29,32)(H,30,31)/t16-,21+/m1/s1
InChIKeyIIEFJGMXEXEBSZ-IERDGZPVSA-N
XLogP2.58
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.58
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-[[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 with MolForge

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Related Compounds

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
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-[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-[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-[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-[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
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CC1)[C@@H](C)OC.
What is the InChIKey of 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?
The InChIKey is IIEFJGMXEXEBSZ-IERDGZPVSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-16(33-6)21(29-23(32)34-7)22(31)30-26(12-13-26)20-14-18(15-28-20)17-8-10-19(11-9-17)27-35-24(2,3)25(4,5)36-27/h8-11,15-16,21H,12-14H2,1-7H3,(H,29,32)(H,30,31)/t16-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.40 g/mol, XLogP of 2.58, 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-[[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 is sourced from PubChem (CID 140809150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).