2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide

C36H76N6O2 — CID 158323861

IUPAC2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCNC(C)N
InChIInChI=1S/C36H76N6O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-30-42(29-24-22-20-18-15-13-11-9-7-5-2)36(44)34(39)31-41-35(43)33(38)27-26-28-40-32(3)37/h32-34,40H,4-31,37-39H2,1-3H3,(H,41,43)
InChIKeyGPEBLYWIZIKWAD-UHFFFAOYSA-N
MW625.04 g/mol
LogP6.88
Rot. Bonds33

About 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide

2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide (PubChem CID 158323861) has the molecular formula C36H76N6O2 and a molecular weight of 625.04 g/mol. Its IUPAC name is 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide
PubChem CID158323861
Molecular FormulaC36H76N6O2
Molecular Weight625.04 g/mol
Exact Mass624.60
IUPAC Name2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCNC(C)N
InChIInChI=1S/C36H76N6O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-30-42(29-24-22-20-18-15-13-11-9-7-5-2)36(44)34(39)31-41-35(43)33(38)27-26-28-40-32(3)37/h32-34,40H,4-31,37-39H2,1-3H3,(H,41,43)
InChIKeyGPEBLYWIZIKWAD-UHFFFAOYSA-N
XLogP6.88
TPSA139.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide?
The IUPAC name of 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide (CID 158323861) is 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide.
What is the SMILES notation for 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide?
The canonical SMILES for 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide is CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCNC(C)N.
What is the InChIKey of 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide?
The InChIKey is GPEBLYWIZIKWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N6O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-30-42(29-24-22-20-18-15-13-11-9-7-5-2)36(44)34(39)31-41-35(43)33(38)27-26-28-40-32(3)37/h32-34,40H,4-31,37-39H2,1-3H3,(H,41,43).
What are the key properties of 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide?
2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide has a molecular weight of 625.04 g/mol, XLogP of 6.88, 33 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide is sourced from PubChem (CID 158323861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).