N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide

C44H80N6O5 — CID 59935096

IUPACN,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C44H80N6O5/c1-3-5-7-9-11-13-15-17-19-21-31-46-40(51)30-29-36(41(52)47-32-22-20-18-16-14-12-10-8-6-4-2)48-42(53)38-27-24-34-49(38)44(55)39-28-25-35-50(39)43(54)37-26-23-33-45-37/h36-39,45H,3-35H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)
InChIKeyWJVUKCHPKJQFQO-UHFFFAOYSA-N
MW773.16 g/mol
LogP7.06
Rot. Bonds30

About N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide

N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 59935096) has the molecular formula C44H80N6O5 and a molecular weight of 773.16 g/mol. Its IUPAC name is N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

Compound NameN,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
PubChem CID59935096
Molecular FormulaC44H80N6O5
Molecular Weight773.16 g/mol
Exact Mass772.62
IUPAC NameN,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C44H80N6O5/c1-3-5-7-9-11-13-15-17-19-21-31-46-40(51)30-29-36(41(52)47-32-22-20-18-16-14-12-10-8-6-4-2)48-42(53)38-27-24-34-49(38)44(55)39-28-25-35-50(39)43(54)37-26-23-33-45-37/h36-39,45H,3-35H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)
InChIKeyWJVUKCHPKJQFQO-UHFFFAOYSA-N
XLogP7.06
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.16
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide 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 N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The IUPAC name of N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 59935096) is N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide.
What is the SMILES notation for N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The canonical SMILES for N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide is CCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The InChIKey is WJVUKCHPKJQFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N6O5/c1-3-5-7-9-11-13-15-17-19-21-31-46-40(51)30-29-36(41(52)47-32-22-20-18-16-14-12-10-8-6-4-2)48-42(53)38-27-24-34-49(38)44(55)39-28-25-35-50(39)43(54)37-26-23-33-45-37/h36-39,45H,3-35H2,1-2H3,(H,46,51)(H,47,52)(H,48,53).
What are the key properties of N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 773.16 g/mol, XLogP of 7.06, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 59935096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).