2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C40H57N7O13 — CID 14278785

About 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 14278785) has the molecular formula C40H57N7O13 and a molecular weight of 843.93 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 14278785
• Molecular Formula: C40H57N7O13
• Molecular Weight: 843.93 g/mol
• Exact Mass: 843.40
• IUPAC Name: 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
• InChI: InChI=1S/C40H57N7O13/c1-7-21(2)31(47-39(59)60-40(4,5)6)36(55)42-26(17-23-11-9-8-10-12-23)34(53)46-32(22(3)49)37(56)43-27(19-30(41)51)33(52)45-29(20-48)35(54)44-28(38(57)58)18-24-13-15-25(50)16-14-24/h8-16,21-22,26-29,31-32,48-50H,7,17-20H2,1-6H3,(H2,41,51)(H,42,55)(H,43,56)(H,44,54)(H,45,52)(H,46,53)(H,47,59)(H,57,58)
• InChIKey: QJUHSTRQOWQVCK-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 324.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.93
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 14278785) is 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QJUHSTRQOWQVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O13/c1-7-21(2)31(47-39(59)60-40(4,5)6)36(55)42-26(17-23-11-9-8-10-12-23)34(53)46-32(22(3)49)37(56)43-27(19-30(41)51)33(52)45-29(20-48)35(54)44-28(38(57)58)18-24-13-15-25(50)16-14-24/h8-16,21-22,26-29,31-32,48-50H,7,17-20H2,1-6H3,(H2,41,51)(H,42,55)(H,43,56)(H,44,54)(H,45,52)(H,46,53)(H,47,59)(H,57,58).

What are the key properties of 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 843.93 g/mol, XLogP of -1.13, 22 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 14278785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).