[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium

C22H38N3O4+ — CID 7331148

IUPAC[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCC[NH3+])C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H37N3O4/c1-5-16(2)21(25-20(26)9-7-6-8-13-23)22(27)24-14-12-17-10-11-18(28-3)19(15-17)29-4/h10-11,15-16,21H,5-9,12-14,23H2,1-4H3,(H,24,27)(H,25,26)/p+1/t16-,21+/m1/s1
InChIKeyURIUQTKQSJPMKM-IERDGZPVSA-O
MW408.56 g/mol
LogP1.70
Rot. Bonds14

About [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium

[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 7331148) has the molecular formula C22H38N3O4+ and a molecular weight of 408.56 g/mol. Its IUPAC name is [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

Compound Name[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
PubChem CID7331148
Molecular FormulaC22H38N3O4+
Molecular Weight408.56 g/mol
Exact Mass408.29
IUPAC Name[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCC[NH3+])C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H37N3O4/c1-5-16(2)21(25-20(26)9-7-6-8-13-23)22(27)24-14-12-17-10-11-18(28-3)19(15-17)29-4/h10-11,15-16,21H,5-9,12-14,23H2,1-4H3,(H,24,27)(H,25,26)/p+1/t16-,21+/m1/s1
InChIKeyURIUQTKQSJPMKM-IERDGZPVSA-O
XLogP1.70
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium 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

2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]cyclobutanecarboxamide
CID 16722816
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[(2S,3S)-1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24549048
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-5-hydroxypentanamide
CID 165352389
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?
The IUPAC name of [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium (CID 7331148) is [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium.
What is the SMILES notation for [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?
The canonical SMILES for [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium is CC[C@@H](C)[C@H](NC(=O)CCCCC[NH3+])C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?
The InChIKey is URIUQTKQSJPMKM-IERDGZPVSA-O. The full InChI is InChI=1S/C22H37N3O4/c1-5-16(2)21(25-20(26)9-7-6-8-13-23)22(27)24-14-12-17-10-11-18(28-3)19(15-17)29-4/h10-11,15-16,21H,5-9,12-14,23H2,1-4H3,(H,24,27)(H,25,26)/p+1/t16-,21+/m1/s1.
What are the key properties of [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?
[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 408.56 g/mol, XLogP of 1.70, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 7331148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).