2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide

C31H42N8O4 — CID 90865938

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide
SMILESCCc1nc(CC(NC(=O)C(N)CC(=O)N(CCN)CCN)C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)c(C)[nH]1
InChIInChI=1S/C31H42N8O4/c1-3-27-36-20(2)25(37-27)18-26(38-30(42)24(34)17-28(40)39(15-13-32)16-14-33)31(43)35-19-21-9-11-23(12-10-21)29(41)22-7-5-4-6-8-22/h4-12,24,26H,3,13-19,32-34H2,1-2H3,(H,35,43)(H,36,37)(H,38,42)
InChIKeyOJFSGGPAESISBN-UHFFFAOYSA-N
MW590.73 g/mol
LogP0.32
Rot. Bonds16

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide (PubChem CID 90865938) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide
PubChem CID90865938
Molecular FormulaC31H42N8O4
Molecular Weight590.73 g/mol
Exact Mass590.33
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide
SMILESCCc1nc(CC(NC(=O)C(N)CC(=O)N(CCN)CCN)C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)c(C)[nH]1
InChIInChI=1S/C31H42N8O4/c1-3-27-36-20(2)25(37-27)18-26(38-30(42)24(34)17-28(40)39(15-13-32)16-14-33)31(43)35-19-21-9-11-23(12-10-21)29(41)22-7-5-4-6-8-22/h4-12,24,26H,3,13-19,32-34H2,1-2H3,(H,35,43)(H,36,37)(H,38,42)
InChIKeyOJFSGGPAESISBN-UHFFFAOYSA-N
XLogP0.32
TPSA202.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide (CID 90865938) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide is CCc1nc(CC(NC(=O)C(N)CC(=O)N(CCN)CCN)C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)c(C)[nH]1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide?
The InChIKey is OJFSGGPAESISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-3-27-36-20(2)25(37-27)18-26(38-30(42)24(34)17-28(40)39(15-13-32)16-14-33)31(43)35-19-21-9-11-23(12-10-21)29(41)22-7-5-4-6-8-22/h4-12,24,26H,3,13-19,32-34H2,1-2H3,(H,35,43)(H,36,37)(H,38,42).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide has a molecular weight of 590.73 g/mol, XLogP of 0.32, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 90865938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).