[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide

C34H48BrN3O7 — CID 20545144

IUPAC[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide
SMILESBr.CC(C)C(=O)OCc1cc(C(O)CNC(C)(C)CNC(=O)C2CCCCN2C(=O)c2ccccc2)ccc1OC(=O)C(C)C
InChIInChI=1S/C34H47N3O7.BrH/c1-22(2)32(41)43-20-26-18-25(15-16-29(26)44-33(42)23(3)4)28(38)19-36-34(5,6)21-35-30(39)27-14-10-11-17-37(27)31(40)24-12-8-7-9-13-24;/h7-9,12-13,15-16,18,22-23,27-28,36,38H,10-11,14,17,19-21H2,1-6H3,(H,35,39);1H
InChIKeyYSAYZMLVHYDSKY-UHFFFAOYSA-N
MW690.68 g/mol
LogP4.74
Rot. Bonds13

About [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide

[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide (PubChem CID 20545144) has the molecular formula C34H48BrN3O7 and a molecular weight of 690.68 g/mol. Its IUPAC name is [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide.

Molecular Properties

Compound Name[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide
PubChem CID20545144
Molecular FormulaC34H48BrN3O7
Molecular Weight690.68 g/mol
Exact Mass689.27
IUPAC Name[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide
SMILESBr.CC(C)C(=O)OCc1cc(C(O)CNC(C)(C)CNC(=O)C2CCCCN2C(=O)c2ccccc2)ccc1OC(=O)C(C)C
InChIInChI=1S/C34H47N3O7.BrH/c1-22(2)32(41)43-20-26-18-25(15-16-29(26)44-33(42)23(3)4)28(38)19-36-34(5,6)21-35-30(39)27-14-10-11-17-37(27)31(40)24-12-8-7-9-13-24;/h7-9,12-13,15-16,18,22-23,27-28,36,38H,10-11,14,17,19-21H2,1-6H3,(H,35,39);1H
InChIKeyYSAYZMLVHYDSKY-UHFFFAOYSA-N
XLogP4.74
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.68
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide 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

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 70564662
[4-[2-[[1-[[(2R)-1-[2-(4-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70544858
1-benzoyl-N-(3-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 111461020
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
N-(2-amino-2-ethylbutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119643109
(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97337594
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
N-(2-amino-2-phenylethyl)-1-benzoylpyrrolidine-2-carboxamide;hydrochloride
CID 119529228
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
1-benzoyl-N-[2-(diethylamino)-4-methylpentyl]pyrrolidine-2-carboxamide
CID 112823538

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide?
The IUPAC name of [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide (CID 20545144) is [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide.
What is the SMILES notation for [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide?
The canonical SMILES for [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide is Br.CC(C)C(=O)OCc1cc(C(O)CNC(C)(C)CNC(=O)C2CCCCN2C(=O)c2ccccc2)ccc1OC(=O)C(C)C.
What is the InChIKey of [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide?
The InChIKey is YSAYZMLVHYDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7.BrH/c1-22(2)32(41)43-20-26-18-25(15-16-29(26)44-33(42)23(3)4)28(38)19-36-34(5,6)21-35-30(39)27-14-10-11-17-37(27)31(40)24-12-8-7-9-13-24;/h7-9,12-13,15-16,18,22-23,27-28,36,38H,10-11,14,17,19-21H2,1-6H3,(H,35,39);1H.
What are the key properties of [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide?
[5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide has a molecular weight of 690.68 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[1-[(1-benzoylpiperidine-2-carbonyl)amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;hydrobromide is sourced from PubChem (CID 20545144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).