2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide

C28H42N6O6 — CID 74389322

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
SMILESCOc1cc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc(OC)c1OC
InChIInChI=1S/C28H42N6O6/c1-38-23-15-20(16-24(39-2)26(23)40-3)18-32-28(37)22(10-9-19-7-5-4-6-8-19)33-27(36)21(31)17-25(35)34(13-11-29)14-12-30/h4-8,15-16,21-22H,9-14,17-18,29-31H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKIDGSLXYMUVYQP-UHFFFAOYSA-N
MW558.68 g/mol
LogP-0.09
Rot. Bonds17

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide (PubChem CID 74389322) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
PubChem CID74389322
Molecular FormulaC28H42N6O6
Molecular Weight558.68 g/mol
Exact Mass558.32
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
SMILESCOc1cc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc(OC)c1OC
InChIInChI=1S/C28H42N6O6/c1-38-23-15-20(16-24(39-2)26(23)40-3)18-32-28(37)22(10-9-19-7-5-4-6-8-19)33-27(36)21(31)17-25(35)34(13-11-29)14-12-30/h4-8,15-16,21-22H,9-14,17-18,29-31H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKIDGSLXYMUVYQP-UHFFFAOYSA-N
XLogP-0.09
TPSA184.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-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

Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59367109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(pyrazolo[1,5-a]pyridin-2-ylmethylamino)butan-2-yl]butanediamide
CID 75153761
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75153758
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 91560133
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59366633
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide (CID 74389322) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide is COc1cc(CNC(=O)C(CCc2ccccc2)NC(=O)C(N)CC(=O)N(CCN)CCN)cc(OC)c1OC.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide?
The InChIKey is KIDGSLXYMUVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-38-23-15-20(16-24(39-2)26(23)40-3)18-32-28(37)22(10-9-19-7-5-4-6-8-19)33-27(36)21(31)17-25(35)34(13-11-29)14-12-30/h4-8,15-16,21-22H,9-14,17-18,29-31H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide has a molecular weight of 558.68 g/mol, XLogP of -0.09, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide is sourced from PubChem (CID 74389322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).