1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C22H38N4O5 — CID 123709747

IUPAC1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(C)(C)CCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C22H38N4O5/c1-7-11-22(5,6)12-10-17(27)24-18(14(2)3)19(28)23-15(4)20(29)26-13-8-9-16(25-26)21(30)31/h7,14-16,18,25H,1,8-13H2,2-6H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyMTTKUEOBUKIUJB-UHFFFAOYSA-N
MW438.57 g/mol
LogP1.59
Rot. Bonds11

About 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123709747) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123709747
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Name1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(C)(C)CCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C22H38N4O5/c1-7-11-22(5,6)12-10-17(27)24-18(14(2)3)19(28)23-15(4)20(29)26-13-8-9-16(25-26)21(30)31/h7,14-16,18,25H,1,8-13H2,2-6H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyMTTKUEOBUKIUJB-UHFFFAOYSA-N
XLogP1.59
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid 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

(3S)-1-[(2S)-2-[[(2S)-1-amino-2-(4,4-dimethylhept-6-enoylamino)-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylic acid
CID 163700718
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163415440
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163557595
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163664307
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599
[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
CID 134235219

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123709747) is 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCC(C)(C)CCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is MTTKUEOBUKIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-7-11-22(5,6)12-10-17(27)24-18(14(2)3)19(28)23-15(4)20(29)26-13-8-9-16(25-26)21(30)31/h7,14-16,18,25H,1,8-13H2,2-6H3,(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123709747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).