(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

About (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138606017) has the molecular formula C25H43N5O10 and a molecular weight of 573.64 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
PubChem CID	138606017
Molecular Formula	C25H43N5O10
Molecular Weight	573.64 g/mol
Exact Mass	573.30
IUPAC Name	(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILES	COCCOC(C)(C)COC(C)(C)Cc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChI	InChI=1S/C25H43N5O10/c1-24(2,40-16-25(3,4)39-13-12-38-5)14-17-15-30(29-28-17)11-7-6-8-18(21(33)34)26-23(37)27-19(22(35)36)9-10-20(31)32/h15,18-19H,6-14,16H2,1-5H3,(H,31,32)(H,33,34)(H,35,36)(H2,26,27,37)/t18-,19-/m0/s1
InChIKey	SNPUBUWKAGHAPC-OALUTQOASA-N
XLogP	1.30
TPSA	211.43 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	21
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 138606017) is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is COCCOC(C)(C)COC(C)(C)Cc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SNPUBUWKAGHAPC-OALUTQOASA-N. The full InChI is InChI=1S/C25H43N5O10/c1-24(2,40-16-25(3,4)39-13-12-38-5)14-17-15-30(29-28-17)11-7-6-8-18(21(33)34)26-23(37)27-19(22(35)36)9-10-20(31)32/h15,18-19H,6-14,16H2,1-5H3,(H,31,32)(H,33,34)(H,35,36)(H2,26,27,37)/t18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 573.64 g/mol, XLogP of 1.30, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138606017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).