2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid

C22H40N4O5S — CID 178035152

IUPAC2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid
SMILESCNC1CSC(CCCCC(=O)NCCCCC(NC(=O)C(C)(C)C)C(=O)O)C1NC=O
InChIInChI=1S/C22H40N4O5S/c1-22(2,3)21(31)26-15(20(29)30)9-7-8-12-24-18(28)11-6-5-10-17-19(25-14-27)16(23-4)13-32-17/h14-17,19,23H,5-13H2,1-4H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyIVIWNXGNZRVWQJ-UHFFFAOYSA-N
MW472.65 g/mol
LogP1.27
Rot. Bonds15

About 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid

2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid (PubChem CID 178035152) has the molecular formula C22H40N4O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid
PubChem CID178035152
Molecular FormulaC22H40N4O5S
Molecular Weight472.65 g/mol
Exact Mass472.27
IUPAC Name2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid
SMILESCNC1CSC(CCCCC(=O)NCCCCC(NC(=O)C(C)(C)C)C(=O)O)C1NC=O
InChIInChI=1S/C22H40N4O5S/c1-22(2,3)21(31)26-15(20(29)30)9-7-8-12-24-18(28)11-6-5-10-17-19(25-14-27)16(23-4)13-32-17/h14-17,19,23H,5-13H2,1-4H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyIVIWNXGNZRVWQJ-UHFFFAOYSA-N
XLogP1.27
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic 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

(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 134824489
6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-(4-oxobutylamino)hexanoyl]amino]hexanamide
CID 167294711
(2R)-6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 124514803
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid (CID 178035152) is 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid is CNC1CSC(CCCCC(=O)NCCCCC(NC(=O)C(C)(C)C)C(=O)O)C1NC=O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid?
The InChIKey is IVIWNXGNZRVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O5S/c1-22(2,3)21(31)26-15(20(29)30)9-7-8-12-24-18(28)11-6-5-10-17-19(25-14-27)16(23-4)13-32-17/h14-17,19,23H,5-13H2,1-4H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid?
2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid has a molecular weight of 472.65 g/mol, XLogP of 1.27, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid is sourced from PubChem (CID 178035152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).