3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid

C35H48N2O3 — CID 59162076

IUPAC3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid
SMILESCCc1cc(-c2c(C)cccc2CCC(=O)O)ccc1CN(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/C35H48N2O3/c1-6-28-22-30(34-26(2)12-10-16-29(34)19-20-33(39)40)17-18-31(28)24-37(5)25-32(38)23-36-35(3,4)21-11-15-27-13-8-7-9-14-27/h7-10,12-14,16-18,22,32,36,38H,6,11,15,19-21,23-25H2,1-5H3,(H,39,40)/t32-/m1/s1
InChIKeyXPOLXGGBYCZCMU-JGCGQSQUSA-N
MW544.78 g/mol
LogP6.43
Rot. Bonds16

About 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid

3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid (PubChem CID 59162076) has the molecular formula C35H48N2O3 and a molecular weight of 544.78 g/mol. Its IUPAC name is 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid
PubChem CID59162076
Molecular FormulaC35H48N2O3
Molecular Weight544.78 g/mol
Exact Mass544.37
IUPAC Name3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid
SMILESCCc1cc(-c2c(C)cccc2CCC(=O)O)ccc1CN(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1
InChIInChI=1S/C35H48N2O3/c1-6-28-22-30(34-26(2)12-10-16-29(34)19-20-33(39)40)17-18-31(28)24-37(5)25-32(38)23-36-35(3,4)21-11-15-27-13-8-7-9-14-27/h7-10,12-14,16-18,22,32,36,38H,6,11,15,19-21,23-25H2,1-5H3,(H,39,40)/t32-/m1/s1
InChIKeyXPOLXGGBYCZCMU-JGCGQSQUSA-N
XLogP6.43
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid (CID 59162076) is 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid is CCc1cc(-c2c(C)cccc2CCC(=O)O)ccc1CN(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1.
What is the InChIKey of 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid?
The InChIKey is XPOLXGGBYCZCMU-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H48N2O3/c1-6-28-22-30(34-26(2)12-10-16-29(34)19-20-33(39)40)17-18-31(28)24-37(5)25-32(38)23-36-35(3,4)21-11-15-27-13-8-7-9-14-27/h7-10,12-14,16-18,22,32,36,38H,6,11,15,19-21,23-25H2,1-5H3,(H,39,40)/t32-/m1/s1.
What are the key properties of 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid?
3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid has a molecular weight of 544.78 g/mol, XLogP of 6.43, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 59162076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).