2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

C47H65N9O11 — CID 162894364

About 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 162894364) has the molecular formula C47H65N9O11 and a molecular weight of 932.09 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 162894364
• Molecular Formula: C47H65N9O11
• Molecular Weight: 932.09 g/mol
• Exact Mass: 931.48
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)CC)C(C)O
• InChI: InChI=1S/C47H65N9O11/c1-5-11-38(60)51-35(24-29-12-8-7-9-13-29)43(63)56-40(28(4)57)45(65)54-36(25-30-15-19-32(58)20-16-30)42(62)52-34(14-10-23-50-47(48)49)41(61)53-37(26-31-17-21-33(59)22-18-31)44(64)55-39(46(66)67)27(3)6-2/h7-9,12-13,15-22,27-28,34-37,39-40,57-59H,5-6,10-11,14,23-26H2,1-4H3,(H,51,60)(H,52,62)(H,53,61)(H,54,65)(H,55,64)(H,56,63)(H,66,67)(H4,48,49,50)
• InChIKey: SGZMHCQQOQOYCC-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 336.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.09
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (CID 162894364) is 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is CCCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)CC)C(C)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is SGZMHCQQOQOYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65N9O11/c1-5-11-38(60)51-35(24-29-12-8-7-9-13-29)43(63)56-40(28(4)57)45(65)54-36(25-30-15-19-32(58)20-16-30)42(62)52-34(14-10-23-50-47(48)49)41(61)53-37(26-31-17-21-33(59)22-18-31)44(64)55-39(46(66)67)27(3)6-2/h7-9,12-13,15-22,27-28,34-37,39-40,57-59H,5-6,10-11,14,23-26H2,1-4H3,(H,51,60)(H,52,62)(H,53,61)(H,54,65)(H,55,64)(H,56,63)(H,66,67)(H4,48,49,50).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 932.09 g/mol, XLogP of 0.40, 27 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 162894364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).