6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C37H66N10O13 — CID 21265368

About 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 21265368) has the molecular formula C37H66N10O13 and a molecular weight of 858.99 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 21265368
• Molecular Formula: C37H66N10O13
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.48
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C37H66N10O13/c1-19(2)17-25(46-32(54)22(11-13-27(40)48)42-31(53)21(9-5-7-15-38)44-36(58)30(41)20(3)4)34(56)43-23(12-14-28(49)50)33(55)47-26(18-29(51)52)35(57)45-24(37(59)60)10-6-8-16-39/h19-26,30H,5-18,38-39,41H2,1-4H3,(H2,40,48)(H,42,53)(H,43,56)(H,44,58)(H,45,57)(H,46,54)(H,47,55)(H,49,50)(H,51,52)(H,59,60)
• InChIKey: NFDJEBHBXNVUNO-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 407.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 21265368) is 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is NFDJEBHBXNVUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N10O13/c1-19(2)17-25(46-32(54)22(11-13-27(40)48)42-31(53)21(9-5-7-15-38)44-36(58)30(41)20(3)4)34(56)43-23(12-14-28(49)50)33(55)47-26(18-29(51)52)35(57)45-24(37(59)60)10-6-8-16-39/h19-26,30H,5-18,38-39,41H2,1-4H3,(H2,40,48)(H,42,53)(H,43,56)(H,44,58)(H,45,57)(H,46,54)(H,47,55)(H,49,50)(H,51,52)(H,59,60).

What are the key properties of 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 858.99 g/mol, XLogP of -3.13, 32 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 21265368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).