methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate

C29H41BN2O5 — CID 158629156

IUPACmethyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)C
InChIInChI=1S/C29H41BN2O5/c1-19(2)23(17-26(33)35-7)27(34)32-15-9-8-10-25(32)24-16-21(18-31-24)20-11-13-22(14-12-20)30-36-28(3,4)29(5,6)37-30/h11-14,18-19,23,25H,8-10,15-17H2,1-7H3/t23-,25-/m0/s1
InChIKeyBSBVMDXUAOSDMF-ZCYQVOJMSA-N
MW508.47 g/mol
LogP4.39
Rot. Bonds7

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate (PubChem CID 158629156) has the molecular formula C29H41BN2O5 and a molecular weight of 508.47 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate
PubChem CID158629156
Molecular FormulaC29H41BN2O5
Molecular Weight508.47 g/mol
Exact Mass508.31
IUPAC Namemethyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)C
InChIInChI=1S/C29H41BN2O5/c1-19(2)23(17-26(33)35-7)27(34)32-15-9-8-10-25(32)24-16-21(18-31-24)20-11-13-22(14-12-20)30-36-28(3,4)29(5,6)37-30/h11-14,18-19,23,25H,8-10,15-17H2,1-7H3/t23-,25-/m0/s1
InChIKeyBSBVMDXUAOSDMF-ZCYQVOJMSA-N
XLogP4.39
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159430410
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]piperidin-1-yl]butan-2-yl]carbamate
CID 159416869
methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 157395311
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 158496805
methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate
CID 158646780
methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate
CID 158757290
methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 159430409
methyl (3S)-4-oxo-3-phenyl-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butanoate
CID 160347565

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate (CID 158629156) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate?
The InChIKey is BSBVMDXUAOSDMF-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H41BN2O5/c1-19(2)23(17-26(33)35-7)27(34)32-15-9-8-10-25(32)24-16-21(18-31-24)20-11-13-22(14-12-20)30-36-28(3,4)29(5,6)37-30/h11-14,18-19,23,25H,8-10,15-17H2,1-7H3/t23-,25-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate?
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate has a molecular weight of 508.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate is sourced from PubChem (CID 158629156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).