(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide

C22H50N6O — CID 59811682

IUPAC(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide
SMILESCC(C)CC(C)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H50N6O/c1-19(2)18-20(3)27-16-5-4-10-21(24)22(29)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19-21,25-27H,4-18,23-24H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
InChIKeyIMBWYJPYJPAETG-BPGUCPLFSA-N
MW414.68 g/mol
LogP1.32
Rot. Bonds21

About (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide (PubChem CID 59811682) has the molecular formula C22H50N6O and a molecular weight of 414.68 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide
PubChem CID59811682
Molecular FormulaC22H50N6O
Molecular Weight414.68 g/mol
Exact Mass414.40
IUPAC Name(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide
SMILESCC(C)CC(C)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H50N6O/c1-19(2)18-20(3)27-16-5-4-10-21(24)22(29)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19-21,25-27H,4-18,23-24H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
InChIKeyIMBWYJPYJPAETG-BPGUCPLFSA-N
XLogP1.32
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 51.32
H-Bond Donors ≤ 56
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 (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide?
The IUPAC name of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide (CID 59811682) is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide.
What is the SMILES notation for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide?
The canonical SMILES for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide is CC(C)CC(C)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide?
The InChIKey is IMBWYJPYJPAETG-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H50N6O/c1-19(2)18-20(3)27-16-5-4-10-21(24)22(29)28-17-9-15-26-13-7-6-12-25-14-8-11-23/h19-21,25-27H,4-18,23-24H2,1-3H3,(H,28,29)/t20?,21-/m1/s1.
What are the key properties of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide?
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide has a molecular weight of 414.68 g/mol, XLogP of 1.32, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(4-methylpentan-2-ylamino)hexanamide is sourced from PubChem (CID 59811682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).