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

C30H34BN3O5 — CID 159277476

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)c1ccccc1
InChIInChI=1S/C30H34BN3O5/c1-29(2)30(3,4)39-31(38-29)23-15-13-20(14-16-23)22-18-24(32-19-22)25-12-9-17-34(25)27(35)26(33-28(36)37-5)21-10-7-6-8-11-21/h6-16,19,25-26H,17-18H2,1-5H3,(H,33,36)/t25-,26+/m0/s1
InChIKeyKYMOBPKGHVWUTP-IZZNHLLZSA-N
MW527.43 g/mol
LogP4.04
Rot. Bonds6

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (PubChem CID 159277476) has the molecular formula C30H34BN3O5 and a molecular weight of 527.43 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
PubChem CID159277476
Molecular FormulaC30H34BN3O5
Molecular Weight527.43 g/mol
Exact Mass527.26
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)c1ccccc1
InChIInChI=1S/C30H34BN3O5/c1-29(2)30(3,4)39-31(38-29)23-15-13-20(14-16-23)22-18-24(32-19-22)25-12-9-17-34(25)27(35)26(33-28(36)37-5)21-10-7-6-8-11-21/h6-16,19,25-26H,17-18H2,1-5H3,(H,33,36)/t25-,26+/m0/s1
InChIKeyKYMOBPKGHVWUTP-IZZNHLLZSA-N
XLogP4.04
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123928701
N-benzyl-N-(2-(cyclohexylamino)-2-oxo-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)propionamide
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2-(N-benzylacetamido)-N-cyclohexyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 129833161
2-(N-benzylacetamido)-N-cyclohexyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 129833174
N-benzyl-N-(2-(cyclohexylamino)-2-oxo-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)isobutyramide
CID 129833221
N-benzyl-N-(2-(cyclohexylamino)-2-oxo-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)isobutyramide
CID 129833252
N-benzyl-N-(2-(cyclohexylamino)-2-oxo-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)propionamide
CID 129833321
2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide
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3-[[4-(4-Ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
CID 58180654
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
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate
CID 58310481
methyl N-[(1R)-2-oxo-1-phenyl-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 59611388

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (CID 159277476) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The InChIKey is KYMOBPKGHVWUTP-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H34BN3O5/c1-29(2)30(3,4)39-31(38-29)23-15-13-20(14-16-23)22-18-24(32-19-22)25-12-9-17-34(25)27(35)26(33-28(36)37-5)21-10-7-6-8-11-21/h6-16,19,25-26H,17-18H2,1-5H3,(H,33,36)/t25-,26+/m0/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate has a molecular weight of 527.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is sourced from PubChem (CID 159277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).