6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C42H64N10O11 — CID 18795414

About 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 18795414) has the molecular formula C42H64N10O11 and a molecular weight of 885.03 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 18795414
• Molecular Formula: C42H64N10O11
• Molecular Weight: 885.03 g/mol
• Exact Mass: 884.48
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C42H64N10O11/c43-19-7-4-12-30(50-39(59)31(13-5-8-20-44)49-37(57)29(46)24-36(55)56)38(58)47-25-35(54)48-33(22-26-10-2-1-3-11-26)40(60)52-34(23-27-15-17-28(53)18-16-27)41(61)51-32(42(62)63)14-6-9-21-45/h1-3,10-11,15-18,29-34,53H,4-9,12-14,19-25,43-46H2,(H,47,58)(H,48,54)(H,49,57)(H,50,59)(H,51,61)(H,52,60)(H,55,56)(H,62,63)
• InChIKey: JINLSZKMBFODKP-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 373.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.03
LogP ≤ 5	-2.01
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-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 18795414) is 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is JINLSZKMBFODKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N10O11/c43-19-7-4-12-30(50-39(59)31(13-5-8-20-44)49-37(57)29(46)24-36(55)56)38(58)47-25-35(54)48-33(22-26-10-2-1-3-11-26)40(60)52-34(23-27-15-17-28(53)18-16-27)41(61)51-32(42(62)63)14-6-9-21-45/h1-3,10-11,15-18,29-34,53H,4-9,12-14,19-25,43-46H2,(H,47,58)(H,48,54)(H,49,57)(H,50,59)(H,51,61)(H,52,60)(H,55,56)(H,62,63).

What are the key properties of 6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 885.03 g/mol, XLogP of -2.01, 31 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-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18795414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).