2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C29H43N7O8S — CID 22460198

About 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22460198) has the molecular formula C29H43N7O8S and a molecular weight of 649.77 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22460198
• Molecular Formula: C29H43N7O8S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.29
• IUPAC Name: 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C29H43N7O8S/c1-16(2)10-22(26(40)33-21(29(43)44)8-9-45-3)35-28(42)24(14-37)36-27(41)23(11-17-4-6-19(38)7-5-17)34-25(39)20(30)12-18-13-31-15-32-18/h4-7,13,15-16,20-24,37-38H,8-12,14,30H2,1-3H3,(H,31,32)(H,33,40)(H,34,39)(H,35,42)(H,36,41)(H,43,44)
• InChIKey: XNMRKWSOKXLXTH-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 248.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22460198) is 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is XNMRKWSOKXLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O8S/c1-16(2)10-22(26(40)33-21(29(43)44)8-9-45-3)35-28(42)24(14-37)36-27(41)23(11-17-4-6-19(38)7-5-17)34-25(39)20(30)12-18-13-31-15-32-18/h4-7,13,15-16,20-24,37-38H,8-12,14,30H2,1-3H3,(H,31,32)(H,33,40)(H,34,39)(H,35,42)(H,36,41)(H,43,44).

What are the key properties of 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 649.77 g/mol, XLogP of -0.96, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22460198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).