N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide

C24H40N6O4 — CID 59841307

IUPACN'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide
SMILESCCNC(=O)CCC(=O)N(CCN)Cc1ccc(CN(CCN)C(=O)CCC(=O)NCC)cc1
InChIInChI=1S/C24H40N6O4/c1-3-27-21(31)9-11-23(33)29(15-13-25)17-19-5-7-20(8-6-19)18-30(16-14-26)24(34)12-10-22(32)28-4-2/h5-8H,3-4,9-18,25-26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeySITLXAVYAXCXDL-UHFFFAOYSA-N
MW476.62 g/mol
LogP0.09
Rot. Bonds16

About N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide

N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide (PubChem CID 59841307) has the molecular formula C24H40N6O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide.

Molecular Properties

Compound NameN'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide
PubChem CID59841307
Molecular FormulaC24H40N6O4
Molecular Weight476.62 g/mol
Exact Mass476.31
IUPAC NameN'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide
SMILESCCNC(=O)CCC(=O)N(CCN)Cc1ccc(CN(CCN)C(=O)CCC(=O)NCC)cc1
InChIInChI=1S/C24H40N6O4/c1-3-27-21(31)9-11-23(33)29(15-13-25)17-19-5-7-20(8-6-19)18-30(16-14-26)24(34)12-10-22(32)28-4-2/h5-8H,3-4,9-18,25-26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeySITLXAVYAXCXDL-UHFFFAOYSA-N
XLogP0.09
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide?
The IUPAC name of N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide (CID 59841307) is N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide.
What is the SMILES notation for N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide?
The canonical SMILES for N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide is CCNC(=O)CCC(=O)N(CCN)Cc1ccc(CN(CCN)C(=O)CCC(=O)NCC)cc1.
What is the InChIKey of N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide?
The InChIKey is SITLXAVYAXCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O4/c1-3-27-21(31)9-11-23(33)29(15-13-25)17-19-5-7-20(8-6-19)18-30(16-14-26)24(34)12-10-22(32)28-4-2/h5-8H,3-4,9-18,25-26H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide?
N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide has a molecular weight of 476.62 g/mol, XLogP of 0.09, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-N'-[[4-[[2-aminoethyl-[4-(ethylamino)-4-oxobutanoyl]amino]methyl]phenyl]methyl]-N-ethylbutanediamide is sourced from PubChem (CID 59841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).