2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

C33H56N14O14 — CID 168510875

About 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 168510875) has the molecular formula C33H56N14O14 and a molecular weight of 872.89 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 168510875
• Molecular Formula: C33H56N14O14
• Molecular Weight: 872.89 g/mol
• Exact Mass: 872.41
• IUPAC Name: 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NCC(=O)O)C(N)=O
• InChI: InChI=1S/C33H56N14O14/c1-17(35)31(59)47-19(30(36)58)6-7-21(48)46-20(33(61)45-18(2)32(60)44-15-28(55)42-14-27(54)43-16-29(56)57)5-3-4-8-37-23(50)10-39-25(52)12-41-26(53)13-40-24(51)11-38-22(49)9-34/h17-20H,3-16,34-35H2,1-2H3,(H2,36,58)(H,37,50)(H,38,49)(H,39,52)(H,40,51)(H,41,53)(H,42,55)(H,43,54)(H,44,60)(H,45,61)(H,46,48)(H,47,59)(H,56,57)
• InChIKey: HMDRHDWLKOUEGI-UHFFFAOYSA-N
• XLogP: -9.78
• TPSA: 452.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.89
LogP ≤ 5	-9.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (CID 168510875) is 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is CC(N)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NCC(=O)O)C(N)=O.

What is the InChIKey of 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is HMDRHDWLKOUEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N14O14/c1-17(35)31(59)47-19(30(36)58)6-7-21(48)46-20(33(61)45-18(2)32(60)44-15-28(55)42-14-27(54)43-16-29(56)57)5-3-4-8-37-23(50)10-39-25(52)12-41-26(53)13-40-24(51)11-38-22(49)9-34/h17-20H,3-16,34-35H2,1-2H3,(H2,36,58)(H,37,50)(H,38,49)(H,39,52)(H,40,51)(H,41,53)(H,42,55)(H,43,54)(H,44,60)(H,45,61)(H,46,48)(H,47,59)(H,56,57).

What are the key properties of 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 872.89 g/mol, XLogP of -9.78, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[6-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 168510875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).