2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

C37H57N11O13 — CID 123469399

About 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 123469399) has the molecular formula C37H57N11O13 and a molecular weight of 863.93 g/mol. Its IUPAC name is 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
• PubChem CID: 123469399
• Molecular Formula: C37H57N11O13
• Molecular Weight: 863.93 g/mol
• Exact Mass: 863.41
• IUPAC Name: 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
• SMILES: CC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)O
• InChI: InChI=1S/C37H57N11O13/c1-20(44-28(51)16-41-27(50)15-40-26(49)14-38)33(56)42-17-29(52)45-21(2)34(57)43-18-30(53)46-22(3)35(58)47-25(37(60)61)6-4-5-13-39-36(59)24-9-7-23(8-10-24)19-48-31(54)11-12-32(48)55/h11-12,20-25H,4-10,13-19,38H2,1-3H3,(H,39,59)(H,40,49)(H,41,50)(H,42,56)(H,43,57)(H,44,51)(H,45,52)(H,46,53)(H,47,58)(H,60,61)
• InChIKey: MMFFMFSJJPXGFU-UHFFFAOYSA-N
• XLogP: -5.49
• TPSA: 362.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.93
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The IUPAC name of 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 123469399) is 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

What is the SMILES notation for 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The canonical SMILES for 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is CC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)O.

What is the InChIKey of 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The InChIKey is MMFFMFSJJPXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N11O13/c1-20(44-28(51)16-41-27(50)15-40-26(49)14-38)33(56)42-17-29(52)45-21(2)34(57)43-18-30(53)46-22(3)35(58)47-25(37(60)61)6-4-5-13-39-36(59)24-9-7-23(8-10-24)19-48-31(54)11-12-32(48)55/h11-12,20-25H,4-10,13-19,38H2,1-3H3,(H,39,59)(H,40,49)(H,41,50)(H,42,56)(H,43,57)(H,44,51)(H,45,52)(H,46,53)(H,47,58)(H,60,61).

What are the key properties of 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 863.93 g/mol, XLogP of -5.49, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 123469399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).