2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide

C18H34N6O7 — CID 171396706

IUPAC2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide
SMILESCC(O)C(=O)NCCNC(=O)CCCC(NC(=O)CN)C(=O)NCCNC(=O)C(C)O
InChIInChI=1S/C18H34N6O7/c1-11(25)16(29)21-7-6-20-14(27)5-3-4-13(24-15(28)10-19)18(31)23-9-8-22-17(30)12(2)26/h11-13,25-26H,3-10,19H2,1-2H3,(H,20,27)(H,21,29)(H,22,30)(H,23,31)(H,24,28)
InChIKeyBQISKEDUZGCJNN-UHFFFAOYSA-N
MW446.51 g/mol
LogP-4.17
Rot. Bonds15

About 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide

2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide (PubChem CID 171396706) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide
PubChem CID171396706
Molecular FormulaC18H34N6O7
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide
SMILESCC(O)C(=O)NCCNC(=O)CCCC(NC(=O)CN)C(=O)NCCNC(=O)C(C)O
InChIInChI=1S/C18H34N6O7/c1-11(25)16(29)21-7-6-20-14(27)5-3-4-13(24-15(28)10-19)18(31)23-9-8-22-17(30)12(2)26/h11-13,25-26H,3-10,19H2,1-2H3,(H,20,27)(H,21,29)(H,22,30)(H,23,31)(H,24,28)
InChIKeyBQISKEDUZGCJNN-UHFFFAOYSA-N
XLogP-4.17
TPSA211.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 5-4.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide?
The IUPAC name of 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide (CID 171396706) is 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide is CC(O)C(=O)NCCNC(=O)CCCC(NC(=O)CN)C(=O)NCCNC(=O)C(C)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide?
The InChIKey is BQISKEDUZGCJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7/c1-11(25)16(29)21-7-6-20-14(27)5-3-4-13(24-15(28)10-19)18(31)23-9-8-22-17(30)12(2)26/h11-13,25-26H,3-10,19H2,1-2H3,(H,20,27)(H,21,29)(H,22,30)(H,23,31)(H,24,28).
What are the key properties of 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide?
2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide has a molecular weight of 446.51 g/mol, XLogP of -4.17, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-N,N'-bis[2-(2-hydroxypropanoylamino)ethyl]hexanediamide is sourced from PubChem (CID 171396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).