methyl N-[(2S,3R)-3-hydroxy-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

C26H36BN3O6 — CID 140809122

IUPACmethyl N-[(2S,3R)-3-hydroxy-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)O
InChIInChI=1S/C26H36BN3O6/c1-16(31)22(29-24(33)34-6)23(32)30-13-7-8-21(30)20-14-18(15-28-20)17-9-11-19(12-10-17)27-35-25(2,3)26(4,5)36-27/h9-12,15-16,21-22,31H,7-8,13-14H2,1-6H3,(H,29,33)/t16-,21+,22+/m1/s1
InChIKeyQKXYBCHRCDWPKO-XGRCMKMKSA-N
MW497.40 g/mol
LogP2.27
Rot. Bonds6

About methyl N-[(2S,3R)-3-hydroxy-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

methyl N-[(2S,3R)-3-hydroxy-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 (PubChem CID 140809122) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-hydroxy-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.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-3-hydroxy-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
PubChem CID140809122
Molecular FormulaC26H36BN3O6
Molecular Weight497.40 g/mol
Exact Mass497.27
IUPAC Namemethyl N-[(2S,3R)-3-hydroxy-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)O
InChIInChI=1S/C26H36BN3O6/c1-16(31)22(29-24(33)34-6)23(32)30-13-7-8-21(30)20-14-18(15-28-20)17-9-11-19(12-10-17)27-35-25(2,3)26(4,5)36-27/h9-12,15-16,21-22,31H,7-8,13-14H2,1-6H3,(H,29,33)/t16-,21+,22+/m1/s1
InChIKeyQKXYBCHRCDWPKO-XGRCMKMKSA-N
XLogP2.27
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.27
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-hydroxy-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 with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-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 58310338
methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90887665
methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123956933
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]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809084
methyl N-[1-(oxan-4-yl)-2-oxo-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 140809099
methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809113
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)-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]propan-2-yl]carbamate
CID 140809127
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(6S)-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
CID 140809141
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-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)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 140809181

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-hydroxy-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?
The IUPAC name of methyl N-[(2S,3R)-3-hydroxy-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 140809122) is methyl N-[(2S,3R)-3-hydroxy-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.
What is the SMILES notation for methyl N-[(2S,3R)-3-hydroxy-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?
The canonical SMILES for methyl N-[(2S,3R)-3-hydroxy-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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)O.
What is the InChIKey of methyl N-[(2S,3R)-3-hydroxy-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?
The InChIKey is QKXYBCHRCDWPKO-XGRCMKMKSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-16(31)22(29-24(33)34-6)23(32)30-13-7-8-21(30)20-14-18(15-28-20)17-9-11-19(12-10-17)27-35-25(2,3)26(4,5)36-27/h9-12,15-16,21-22,31H,7-8,13-14H2,1-6H3,(H,29,33)/t16-,21+,22+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-3-hydroxy-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?
methyl N-[(2S,3R)-3-hydroxy-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 has a molecular weight of 497.40 g/mol, XLogP of 2.27, 6 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-hydroxy-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 is sourced from PubChem (CID 140809122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).