4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide

C48H102N10O3 — CID 89240371

IUPAC4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide
SMILESCCC(C)(N)NC(C)(C)CC(C)(C)C(=O)C(C)(CC)NCCN(CCNC(=O)C(C)(C)CC(C)(C)NC(C)N)CCNC(C)(CC)C(=O)C(C)(C)CC(C)(C)NC(C)(N)CC
InChIInChI=1S/C48H102N10O3/c1-22-45(18,36(59)39(6,7)32-43(14,15)56-47(20,50)24-3)53-27-30-58(29-26-52-38(61)41(10,11)34-42(12,13)55-35(5)49)31-28-54-46(19,23-2)37(60)40(8,9)33-44(16,17)57-48(21,51)25-4/h35,53-57H,22-34,49-51H2,1-21H3,(H,52,61)
InChIKeyVPFDGYQDFOKPFJ-UHFFFAOYSA-N
MW867.41 g/mol
LogP5.89
Rot. Bonds32

About 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide

4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide (PubChem CID 89240371) has the molecular formula C48H102N10O3 and a molecular weight of 867.41 g/mol. Its IUPAC name is 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide.

Molecular Properties

Compound Name4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide
PubChem CID89240371
Molecular FormulaC48H102N10O3
Molecular Weight867.41 g/mol
Exact Mass866.81
IUPAC Name4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide
SMILESCCC(C)(N)NC(C)(C)CC(C)(C)C(=O)C(C)(CC)NCCN(CCNC(=O)C(C)(C)CC(C)(C)NC(C)N)CCNC(C)(CC)C(=O)C(C)(C)CC(C)(C)NC(C)(N)CC
InChIInChI=1S/C48H102N10O3/c1-22-45(18,36(59)39(6,7)32-43(14,15)56-47(20,50)24-3)53-27-30-58(29-26-52-38(61)41(10,11)34-42(12,13)55-35(5)49)31-28-54-46(19,23-2)37(60)40(8,9)33-44(16,17)57-48(21,51)25-4/h35,53-57H,22-34,49-51H2,1-21H3,(H,52,61)
InChIKeyVPFDGYQDFOKPFJ-UHFFFAOYSA-N
XLogP5.89
TPSA204.69 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500867.41
LogP ≤ 55.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide?
The IUPAC name of 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide (CID 89240371) is 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide.
What is the SMILES notation for 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide?
The canonical SMILES for 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide is CCC(C)(N)NC(C)(C)CC(C)(C)C(=O)C(C)(CC)NCCN(CCNC(=O)C(C)(C)CC(C)(C)NC(C)N)CCNC(C)(CC)C(=O)C(C)(C)CC(C)(C)NC(C)(N)CC.
What is the InChIKey of 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide?
The InChIKey is VPFDGYQDFOKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N10O3/c1-22-45(18,36(59)39(6,7)32-43(14,15)56-47(20,50)24-3)53-27-30-58(29-26-52-38(61)41(10,11)34-42(12,13)55-35(5)49)31-28-54-46(19,23-2)37(60)40(8,9)33-44(16,17)57-48(21,51)25-4/h35,53-57H,22-34,49-51H2,1-21H3,(H,52,61).
What are the key properties of 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide?
4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide has a molecular weight of 867.41 g/mol, XLogP of 5.89, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethylamino)-N-[2-[bis[2-[[7-(2-aminobutan-2-ylamino)-3,5,5,7-tetramethyl-4-oxooctan-3-yl]amino]ethyl]amino]ethyl]-2,2,4-trimethylpentanamide is sourced from PubChem (CID 89240371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).