2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid

C72H106FN11O27 — CID 159319133

About 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid

2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid (PubChem CID 159319133) has the molecular formula C72H106FN11O27 and a molecular weight of 1577.69 g/mol. Its IUPAC name is 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid
• PubChem CID: 159319133
• Molecular Formula: C72H106FN11O27
• Molecular Weight: 1577.69 g/mol
• Exact Mass: 1576.73
• IUPAC Name: 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCOCC(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCOCC(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCOCC(=O)OCc1ccccc1.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]CF
• InChI: InChI=1S/C24H35N3O9.C20H29N3O6.C14H16N2O6.C13H23N3O6.CH3F/c1-15(11-18(28)7-5-4-6-10-27-20(30)8-9-21(27)31)24(35)26-17(3)19(29)12-16(2)23(34)25-14-36-13-22(32)33;1-13(9-17(24)15(3)23-20(27)14(2)21)19(26)22-12-28-11-18(25)29-10-16-7-5-4-6-8-16;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-7(12(20)15-6-22-5-11(18)19)4-10(17)9(3)16-13(21)8(2)14;1-2/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,25,34)(H,26,35)(H,32,33);4-8,13-15H,9-12,21H2,1-3H3,(H,22,26)(H,23,27);5-6H,1-4,7-9H2;7-9H,4-6,14H2,1-3H3,(H,15,20)(H,16,21)(H,18,19);1H3/t15-,16-,17+;13-,14+,15+;;7-,8+,9+;/m11.1./s1/i;;;;1D
• InChIKey: LDNJIEKKLOCETF-YRWVCYSQSA-N
• XLogP: -0.12
• TPSA: 561.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.69
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid?

The IUPAC name of 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid (CID 159319133) is 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid.

What is the SMILES notation for 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid?

The canonical SMILES for 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid is C[C@H](CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCOCC(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCOCC(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCOCC(=O)OCc1ccccc1.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]CF.

What is the InChIKey of 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid?

The InChIKey is LDNJIEKKLOCETF-YRWVCYSQSA-N. The full InChI is InChI=1S/C24H35N3O9.C20H29N3O6.C14H16N2O6.C13H23N3O6.CH3F/c1-15(11-18(28)7-5-4-6-10-27-20(30)8-9-21(27)31)24(35)26-17(3)19(29)12-16(2)23(34)25-14-36-13-22(32)33;1-13(9-17(24)15(3)23-20(27)14(2)21)19(26)22-12-28-11-18(25)29-10-16-7-5-4-6-8-16;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-7(12(20)15-6-22-5-11(18)19)4-10(17)9(3)16-13(21)8(2)14;1-2/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,25,34)(H,26,35)(H,32,33);4-8,13-15H,9-12,21H2,1-3H3,(H,22,26)(H,23,27);5-6H,1-4,7-9H2;7-9H,4-6,14H2,1-3H3,(H,15,20)(H,16,21)(H,18,19);1H3/t15-,16-,17+;13-,14+,15+;;7-,8+,9+;/m11.1./s1/i;;;;1D.

What are the key properties of 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid?

2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid has a molecular weight of 1577.69 g/mol, XLogP of -0.12, 47 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid;benzyl 2-[[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetate;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;2-[[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-methyl-4-oxohexanoyl]amino]methoxy]acetic acid is sourced from PubChem (CID 159319133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).