amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate

C20H28N4O4 — CID 89357714

IUPACamino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate
SMILESNOC(=O)C[C@H]1CCCCN1C(=O)C1CCCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C20H28N4O4/c21-15-8-6-14(7-9-15)12-18(25)24-11-3-5-17(24)20(27)23-10-2-1-4-16(23)13-19(26)28-22/h6-9,16-17H,1-5,10-13,21-22H2/t16-,17?/m1/s1
InChIKeyZDNDOEGIVQKURV-TZHYSIJRSA-N
MW388.47 g/mol
LogP0.99
Rot. Bonds5

About amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate

amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate (PubChem CID 89357714) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameamino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate
PubChem CID89357714
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameamino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate
SMILESNOC(=O)C[C@H]1CCCCN1C(=O)C1CCCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C20H28N4O4/c21-15-8-6-14(7-9-15)12-18(25)24-11-3-5-17(24)20(27)23-10-2-1-4-16(23)13-19(26)28-22/h6-9,16-17H,1-5,10-13,21-22H2/t16-,17?/m1/s1
InChIKeyZDNDOEGIVQKURV-TZHYSIJRSA-N
XLogP0.99
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate?
The IUPAC name of amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate (CID 89357714) is amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate.
What is the SMILES notation for amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate?
The canonical SMILES for amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate is NOC(=O)C[C@H]1CCCCN1C(=O)C1CCCN1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate?
The InChIKey is ZDNDOEGIVQKURV-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H28N4O4/c21-15-8-6-14(7-9-15)12-18(25)24-11-3-5-17(24)20(27)23-10-2-1-4-16(23)13-19(26)28-22/h6-9,16-17H,1-5,10-13,21-22H2/t16-,17?/m1/s1.
What are the key properties of amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate?
amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate has a molecular weight of 388.47 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[(2R)-1-[1-[2-(4-aminophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 89357714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).