(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide

C21H25N5O3 — CID 67666979

IUPAC(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
SMILESC[C@@H](N)C(=O)NCCNc1ccc(NCCN)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N5O3/c1-12(23)21(29)26-11-10-25-16-7-6-15(24-9-8-22)17-18(16)20(28)14-5-3-2-4-13(14)19(17)27/h2-7,12,24-25H,8-11,22-23H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyBNMUUHNUPUHVSI-GFCCVEGCSA-N
MW395.46 g/mol
LogP0.71
Rot. Bonds8

About (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide

(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide (PubChem CID 67666979) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
PubChem CID67666979
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
SMILESC[C@@H](N)C(=O)NCCNc1ccc(NCCN)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H25N5O3/c1-12(23)21(29)26-11-10-25-16-7-6-15(24-9-8-22)17-18(16)20(28)14-5-3-2-4-13(14)19(17)27/h2-7,12,24-25H,8-11,22-23H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyBNMUUHNUPUHVSI-GFCCVEGCSA-N
XLogP0.71
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide (CID 67666979) is (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide is C[C@@H](N)C(=O)NCCNc1ccc(NCCN)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?
The InChIKey is BNMUUHNUPUHVSI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-12(23)21(29)26-11-10-25-16-7-6-15(24-9-8-22)17-18(16)20(28)14-5-3-2-4-13(14)19(17)27/h2-7,12,24-25H,8-11,22-23H2,1H3,(H,26,29)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?
(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide has a molecular weight of 395.46 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide is sourced from PubChem (CID 67666979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).