2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C38H57N9O8 — CID 18368783

About 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18368783) has the molecular formula C38H57N9O8 and a molecular weight of 767.93 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18368783
• Molecular Formula: C38H57N9O8
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.43
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C38H57N9O8/c1-5-23(4)32(47-31(49)21-39)36(53)43-27(12-9-17-42-38(40)41)33(50)45-29(19-24-10-7-6-8-11-24)35(52)44-28(18-22(2)3)34(51)46-30(37(54)55)20-25-13-15-26(48)16-14-25/h6-8,10-11,13-16,22-23,27-30,32,48H,5,9,12,17-21,39H2,1-4H3,(H,43,53)(H,44,52)(H,45,50)(H,46,51)(H,47,49)(H,54,55)(H4,40,41,42)
• InChIKey: IPGXKDKLRAOSQX-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 293.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18368783) is 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is IPGXKDKLRAOSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N9O8/c1-5-23(4)32(47-31(49)21-39)36(53)43-27(12-9-17-42-38(40)41)33(50)45-29(19-24-10-7-6-8-11-24)35(52)44-28(18-22(2)3)34(51)46-30(37(54)55)20-25-13-15-26(48)16-14-25/h6-8,10-11,13-16,22-23,27-30,32,48H,5,9,12,17-21,39H2,1-4H3,(H,43,53)(H,44,52)(H,45,50)(H,46,51)(H,47,49)(H,54,55)(H4,40,41,42).

What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 767.93 g/mol, XLogP of -0.21, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18368783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).