2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid

C54H92N14O22 — CID 175299210

About 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 175299210) has the molecular formula C54H92N14O22 and a molecular weight of 1289.41 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 175299210
• Molecular Formula: C54H92N14O22
• Molecular Weight: 1289.41 g/mol
• Exact Mass: 1288.65
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(C)C)C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C54H92N14O22/c1-24(2)20-34(49(84)67-41(25(3)4)51(86)58-21-36(71)57-22-37(72)61-33(54(89)90)15-18-40(77)78)64-44(79)27(7)60-53(88)43(29(9)70)68-52(87)42(26(5)6)66-45(80)28(8)59-50(85)35(23-69)65-47(82)31(12-10-11-19-55)63-48(83)32(14-17-39(75)76)62-46(81)30(56)13-16-38(73)74/h24-35,41-43,69-70H,10-23,55-56H2,1-9H3,(H,57,71)(H,58,86)(H,59,85)(H,60,88)(H,61,72)(H,62,81)(H,63,83)(H,64,79)(H,65,82)(H,66,80)(H,67,84)(H,68,87)(H,73,74)(H,75,76)(H,77,78)(H,89,90)
• InChIKey: XTNGYJZCDIGNCT-UHFFFAOYSA-N
• XLogP: -7.03
• TPSA: 590.90 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.41
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid (CID 175299210) is 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(C)C)C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is XTNGYJZCDIGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92N14O22/c1-24(2)20-34(49(84)67-41(25(3)4)51(86)58-21-36(71)57-22-37(72)61-33(54(89)90)15-18-40(77)78)64-44(79)27(7)60-53(88)43(29(9)70)68-52(87)42(26(5)6)66-45(80)28(8)59-50(85)35(23-69)65-47(82)31(12-10-11-19-55)63-48(83)32(14-17-39(75)76)62-46(81)30(56)13-16-38(73)74/h24-35,41-43,69-70H,10-23,55-56H2,1-9H3,(H,57,71)(H,58,86)(H,59,85)(H,60,88)(H,61,72)(H,62,81)(H,63,83)(H,64,79)(H,65,82)(H,66,80)(H,67,84)(H,68,87)(H,73,74)(H,75,76)(H,77,78)(H,89,90).

What are the key properties of 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid?

2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 1289.41 g/mol, XLogP of -7.03, 44 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[[2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 175299210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).