6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane

C53H104N6O12 — CID 145375025

About 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane

6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane (PubChem CID 145375025) has the molecular formula C53H104N6O12 and a molecular weight of 1017.44 g/mol. Its IUPAC name is 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane.

Molecular Properties

• Compound Name: 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
• PubChem CID: 145375025
• Molecular Formula: C53H104N6O12
• Molecular Weight: 1017.44 g/mol
• Exact Mass: 1016.77
• IUPAC Name: 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
• SMILES: C=CC(C)CC.CC.CC.CC.CC.CC(C)C.CC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC(=O)CCNC(=O)CN)c1.CCCCNC(=O)C(C)(C)CCO
• InChI: InChI=1S/C25H37N5O10.C10H21NO2.C6H12.C4H10.4C2H6/c1-13(2)22(23(27)34)30(3)25(37)38-12-14-4-5-17(39-21-10-15(31)9-18(40-21)24(35)36)16(8-14)29-19(32)6-7-28-20(33)11-26;1-4-5-7-11-9(13)10(2,3)6-8-12;1-4-6(3)5-2;1-4(2)3;4*1-2/h4-5,8,13,15,18,21-22,31H,6-7,9-12,26H2,1-3H3,(H2,27,34)(H,28,33)(H,29,32)(H,35,36);12H,4-8H2,1-3H3,(H,11,13);4,6H,1,5H2,2-3H3;4H,1-3H3;4*1-2H3
• InChIKey: RIFZZMOZDWAJNZ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 282.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.44
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane?

The IUPAC name of 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane (CID 145375025) is 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane.

What is the SMILES notation for 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane?

The canonical SMILES for 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane is C=CC(C)CC.CC.CC.CC.CC.CC(C)C.CC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC(=O)CCNC(=O)CN)c1.CCCCNC(=O)C(C)(C)CCO.

What is the InChIKey of 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane?

The InChIKey is RIFZZMOZDWAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O10.C10H21NO2.C6H12.C4H10.4C2H6/c1-13(2)22(23(27)34)30(3)25(37)38-12-14-4-5-17(39-21-10-15(31)9-18(40-21)24(35)36)16(8-14)29-19(32)6-7-28-20(33)11-26;1-4-5-7-11-9(13)10(2,3)6-8-12;1-4-6(3)5-2;1-4(2)3;4*1-2/h4-5,8,13,15,18,21-22,31H,6-7,9-12,26H2,1-3H3,(H2,27,34)(H,28,33)(H,29,32)(H,35,36);12H,4-8H2,1-3H3,(H,11,13);4,6H,1,5H2,2-3H3;4H,1-3H3;4*1-2H3.

What are the key properties of 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane?

6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane has a molecular weight of 1017.44 g/mol, XLogP of 8.79, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane is sourced from PubChem (CID 145375025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).