2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide

C26H34N6O8 — CID 14128465

IUPAC2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide
SMILESNCC(=O)N(CCO)CCNc1ccc(NCCN(CCO)C(=O)CN)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H34N6O8/c27-13-19(37)31(9-11-33)7-5-29-15-1-2-16(30-6-8-32(10-12-34)20(38)14-28)22-21(15)25(39)23-17(35)3-4-18(36)24(23)26(22)40/h1-4,29-30,33-36H,5-14,27-28H2
InChIKeyBJTKIVBNBNZOIR-UHFFFAOYSA-N
MW558.59 g/mol
LogP-1.74
Rot. Bonds14

About 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide

2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 14128465) has the molecular formula C26H34N6O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide
PubChem CID14128465
Molecular FormulaC26H34N6O8
Molecular Weight558.59 g/mol
Exact Mass558.24
IUPAC Name2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide
SMILESNCC(=O)N(CCO)CCNc1ccc(NCCN(CCO)C(=O)CN)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H34N6O8/c27-13-19(37)31(9-11-33)7-5-29-15-1-2-16(30-6-8-32(10-12-34)20(38)14-28)22-21(15)25(39)23-17(35)3-4-18(36)24(23)26(22)40/h1-4,29-30,33-36H,5-14,27-28H2
InChIKeyBJTKIVBNBNZOIR-UHFFFAOYSA-N
XLogP-1.74
TPSA231.78 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 5-1.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide (CID 14128465) is 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide is NCC(=O)N(CCO)CCNc1ccc(NCCN(CCO)C(=O)CN)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is BJTKIVBNBNZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O8/c27-13-19(37)31(9-11-33)7-5-29-15-1-2-16(30-6-8-32(10-12-34)20(38)14-28)22-21(15)25(39)23-17(35)3-4-18(36)24(23)26(22)40/h1-4,29-30,33-36H,5-14,27-28H2.
What are the key properties of 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide?
2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 558.59 g/mol, XLogP of -1.74, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)-(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 14128465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).