1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide

C28H48N6O4 — CID 54611058

IUPAC1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1CCCN(CCCCCCN2CCCC(C(=O)N3CCCC3C(N)=O)C2)C1
InChIInChI=1S/C28H48N6O4/c29-25(35)23-11-7-17-33(23)27(37)21-9-5-15-31(19-21)13-3-1-2-4-14-32-16-6-10-22(20-32)28(38)34-18-8-12-24(34)26(30)36/h21-24H,1-20H2,(H2,29,35)(H2,30,36)
InChIKeyOAAPOPNYKKNEED-UHFFFAOYSA-N
MW532.73 g/mol
LogP0.92
Rot. Bonds11

About 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide

1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 54611058) has the molecular formula C28H48N6O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID54611058
Molecular FormulaC28H48N6O4
Molecular Weight532.73 g/mol
Exact Mass532.37
IUPAC Name1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1CCCN(CCCCCCN2CCCC(C(=O)N3CCCC3C(N)=O)C2)C1
InChIInChI=1S/C28H48N6O4/c29-25(35)23-11-7-17-33(23)27(37)21-9-5-15-31(19-21)13-3-1-2-4-14-32-16-6-10-22(20-32)28(38)34-18-8-12-24(34)26(30)36/h21-24H,1-20H2,(H2,29,35)(H2,30,36)
InChIKeyOAAPOPNYKKNEED-UHFFFAOYSA-N
XLogP0.92
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide (CID 54611058) is 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)C1CCCN(CCCCCCN2CCCC(C(=O)N3CCCC3C(N)=O)C2)C1.
What is the InChIKey of 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OAAPOPNYKKNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O4/c29-25(35)23-11-7-17-33(23)27(37)21-9-5-15-31(19-21)13-3-1-2-4-14-32-16-6-10-22(20-32)28(38)34-18-8-12-24(34)26(30)36/h21-24H,1-20H2,(H2,29,35)(H2,30,36).
What are the key properties of 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide?
1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 0.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[3-(2-carbamoylpyrrolidine-1-carbonyl)piperidin-1-yl]hexyl]piperidine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54611058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).