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

C52H96N6O5 — CID 59935087

IUPACN,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H96N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-54-48(59)38-37-44(49(60)55-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-50(61)46-35-32-42-57(46)52(63)47-36-33-43-58(47)51(62)45-34-31-41-53-45/h44-47,53H,3-43H2,1-2H3,(H,54,59)(H,55,60)(H,56,61)
InChIKeyKYWWRELMGGRLCT-UHFFFAOYSA-N
MW885.38 g/mol
LogP10.18
Rot. Bonds38

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

N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 59935087) has the molecular formula C52H96N6O5 and a molecular weight of 885.38 g/mol. Its IUPAC name is N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

Compound NameN,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
PubChem CID59935087
Molecular FormulaC52H96N6O5
Molecular Weight885.38 g/mol
Exact Mass884.74
IUPAC NameN,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H96N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-54-48(59)38-37-44(49(60)55-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-50(61)46-35-32-42-57(46)52(63)47-36-33-43-58(47)51(62)45-34-31-41-53-45/h44-47,53H,3-43H2,1-2H3,(H,54,59)(H,55,60)(H,56,61)
InChIKeyKYWWRELMGGRLCT-UHFFFAOYSA-N
XLogP10.18
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.38
LogP ≤ 510.18
H-Bond Donors ≤ 54
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 N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The IUPAC name of N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 59935087) is N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide.
What is the SMILES notation for N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The canonical SMILES for N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide is CCCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The InChIKey is KYWWRELMGGRLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-54-48(59)38-37-44(49(60)55-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-50(61)46-35-32-42-57(46)52(63)47-36-33-43-58(47)51(62)45-34-31-41-53-45/h44-47,53H,3-43H2,1-2H3,(H,54,59)(H,55,60)(H,56,61).
What are the key properties of N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 885.38 g/mol, XLogP of 10.18, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 59935087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).