2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid

C29H40N8O8 — CID 102157638

About 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid

2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 102157638) has the molecular formula C29H40N8O8 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid
• PubChem CID: 102157638
• Molecular Formula: C29H40N8O8
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.30
• IUPAC Name: 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid
• SMILES: C=C(C)C(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C(=O)O
• InChI: InChI=1S/C29H40N8O8/c1-17(2)26(41)32-10-4-3-5-21(29(44)45)36-27(42)22(11-18-6-8-20(38)9-7-18)37-28(43)23(12-19-14-31-16-34-19)35-25(40)15-33-24(39)13-30/h6-9,14,16,21-23,38H,1,3-5,10-13,15,30H2,2H3,(H,31,34)(H,32,41)(H,33,39)(H,35,40)(H,36,42)(H,37,43)(H,44,45)
• InChIKey: OWVHRLCVGRCAMK-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 257.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid (CID 102157638) is 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?

The InChIKey is OWVHRLCVGRCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O8/c1-17(2)26(41)32-10-4-3-5-21(29(44)45)36-27(42)22(11-18-6-8-20(38)9-7-18)37-28(43)23(12-19-14-31-16-34-19)35-25(40)15-33-24(39)13-30/h6-9,14,16,21-23,38H,1,3-5,10-13,15,30H2,2H3,(H,31,34)(H,32,41)(H,33,39)(H,35,40)(H,36,42)(H,37,43)(H,44,45).

What are the key properties of 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?

2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 628.69 g/mol, XLogP of -1.62, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 102157638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).