benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid

C33H49N3O3 — CID 142021422

IUPACbenzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1CCC(CN2CCC(N(CC)C(=O)CCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C27H43N3O3.C6H6/c1-4-21(3)26(27(32)33)29-18-13-23(20-29)19-28-16-14-24(15-17-28)30(5-2)25(31)12-11-22-9-7-6-8-10-22;1-2-4-6-5-3-1/h6-10,21,23-24,26H,4-5,11-20H2,1-3H3,(H,32,33);1-6H
InChIKeyGPZCEJWTKMZFSX-UHFFFAOYSA-N
MW535.77 g/mol
LogP5.44
Rot. Bonds11

About benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid

benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 142021422) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 g/mol. Its IUPAC name is benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Namebenzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID142021422
Molecular FormulaC33H49N3O3
Molecular Weight535.77 g/mol
Exact Mass535.38
IUPAC Namebenzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1CCC(CN2CCC(N(CC)C(=O)CCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C27H43N3O3.C6H6/c1-4-21(3)26(27(32)33)29-18-13-23(20-29)19-28-16-14-24(15-17-28)30(5-2)25(31)12-11-22-9-7-6-8-10-22;1-2-4-6-5-3-1/h6-10,21,23-24,26H,4-5,11-20H2,1-3H3,(H,32,33);1-6H
InChIKeyGPZCEJWTKMZFSX-UHFFFAOYSA-N
XLogP5.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid (CID 142021422) is benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1CCC(CN2CCC(N(CC)C(=O)CCc3ccccc3)CC2)C1.c1ccccc1.
What is the InChIKey of benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is GPZCEJWTKMZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O3.C6H6/c1-4-21(3)26(27(32)33)29-18-13-23(20-29)19-28-16-14-24(15-17-28)30(5-2)25(31)12-11-22-9-7-6-8-10-22;1-2-4-6-5-3-1/h6-10,21,23-24,26H,4-5,11-20H2,1-3H3,(H,32,33);1-6H.
What are the key properties of benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid?
benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 535.77 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[3-[[4-[ethyl(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 142021422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).