2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C42H71N11O10 — CID 18378121

About 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18378121) has the molecular formula C42H71N11O10 and a molecular weight of 890.10 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18378121
• Molecular Formula: C42H71N11O10
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.54
• IUPAC Name: 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C42H71N11O10/c1-25(2)22-33(42(62)63)52-38(58)30(11-4-7-19-44)49-40(60)34-13-9-21-53(34)41(61)31(12-5-8-20-45)50-37(57)29(10-3-6-18-43)48-39(59)32(23-26-14-16-27(54)17-15-26)51-36(56)28(46)24-35(47)55/h14-17,25,28-34,54H,3-13,18-24,43-46H2,1-2H3,(H2,47,55)(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,58)(H,62,63)
• InChIKey: RQFNGWRPSKHMKK-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 370.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	12
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 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18378121) is 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RQFNGWRPSKHMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71N11O10/c1-25(2)22-33(42(62)63)52-38(58)30(11-4-7-19-44)49-40(60)34-13-9-21-53(34)41(61)31(12-5-8-20-45)50-37(57)29(10-3-6-18-43)48-39(59)32(23-26-14-16-27(54)17-15-26)51-36(56)28(46)24-35(47)55/h14-17,25,28-34,54H,3-13,18-24,43-46H2,1-2H3,(H2,47,55)(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,58)(H,62,63).

What are the key properties of 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 890.10 g/mol, XLogP of -1.93, 30 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18378121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).