ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate

C25H40N2O3 — CID 69236513

IUPACethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)[C@@H](CC)N1CCCCC1
InChIInChI=1S/C25H40N2O3/c1-6-22(27-15-9-8-10-16-27)23(25(29)30-7-2)26-24(28)19(5)21-13-11-20(12-14-21)17-18(3)4/h11-14,18-19,22-23H,6-10,15-17H2,1-5H3,(H,26,28)/t19?,22-,23+/m1/s1
InChIKeyZGDAPKZXZRKNHL-XDQLBQEWSA-N
MW416.61 g/mol
LogP4.30
Rot. Bonds10

About ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate

ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate (PubChem CID 69236513) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate
PubChem CID69236513
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Nameethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)[C@@H](CC)N1CCCCC1
InChIInChI=1S/C25H40N2O3/c1-6-22(27-15-9-8-10-16-27)23(25(29)30-7-2)26-24(28)19(5)21-13-11-20(12-14-21)17-18(3)4/h11-14,18-19,22-23H,6-10,15-17H2,1-5H3,(H,26,28)/t19?,22-,23+/m1/s1
InChIKeyZGDAPKZXZRKNHL-XDQLBQEWSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
N-(1-aminobutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89455397
2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 71064255
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 25019144
2-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-1-ylmethyl)propanamide
CID 10062669
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate
CID 102365706
(2R)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11817897
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 10518539
N'-(3-ethoxypropanoyl)-2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 54782231

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate?
The IUPAC name of ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate (CID 69236513) is ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate?
The canonical SMILES for ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate is CCOC(=O)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)[C@@H](CC)N1CCCCC1.
What is the InChIKey of ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate?
The InChIKey is ZGDAPKZXZRKNHL-XDQLBQEWSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-6-22(27-15-9-8-10-16-27)23(25(29)30-7-2)26-24(28)19(5)21-13-11-20(12-14-21)17-18(3)4/h11-14,18-19,22-23H,6-10,15-17H2,1-5H3,(H,26,28)/t19?,22-,23+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate?
ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate has a molecular weight of 416.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-3-piperidin-1-ylpentanoate is sourced from PubChem (CID 69236513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).