2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

C20H35N3O4 — CID 28959634

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C20H35N3O4/c1-20(2,3)12-17(24)23-10-6-14(11-18(25)26)15(13-23)7-9-22-8-4-5-16(22)19(21)27/h14-16H,4-13H2,1-3H3,(H2,21,27)(H,25,26)/t14-,15-,16-/m0/s1
InChIKeyLNZYJBUBAGQVEK-JYJNAYRXSA-N
MW381.52 g/mol
LogP1.70
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (PubChem CID 28959634) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
PubChem CID28959634
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C20H35N3O4/c1-20(2,3)12-17(24)23-10-6-14(11-18(25)26)15(13-23)7-9-22-8-4-5-16(22)19(21)27/h14-16H,4-13H2,1-3H3,(H2,21,27)(H,25,26)/t14-,15-,16-/m0/s1
InChIKeyLNZYJBUBAGQVEK-JYJNAYRXSA-N
XLogP1.70
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (CID 28959634) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The InChIKey is LNZYJBUBAGQVEK-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-20(2,3)12-17(24)23-10-6-14(11-18(25)26)15(13-23)7-9-22-8-4-5-16(22)19(21)27/h14-16H,4-13H2,1-3H3,(H2,21,27)(H,25,26)/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 381.52 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).