2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C42H67N9O14 — CID 23002908

About 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 23002908) has the molecular formula C42H67N9O14 and a molecular weight of 922.05 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 23002908
• Molecular Formula: C42H67N9O14
• Molecular Weight: 922.05 g/mol
• Exact Mass: 921.48
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)O
• InChI: InChI=1S/C42H67N9O14/c1-20(2)15-26(44-31(56)17-43)35(57)45-27(16-24-10-12-25(55)13-11-24)36(58)46-28(18-52)37(59)47-29(19-53)38(60)50-34(23(7)54)40(62)48-32(21(3)4)41(63)51-14-8-9-30(51)39(61)49-33(22(5)6)42(64)65/h10-13,20-23,26-30,32-34,52-55H,8-9,14-19,43H2,1-7H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,62)(H,49,61)(H,50,60)(H,64,65)
• InChIKey: KHEAOXMYFAQTDU-UHFFFAOYSA-N
• XLogP: -3.91
• TPSA: 368.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.05
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 23002908) is 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)O.

What is the InChIKey of 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is KHEAOXMYFAQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N9O14/c1-20(2)15-26(44-31(56)17-43)35(57)45-27(16-24-10-12-25(55)13-11-24)36(58)46-28(18-52)37(59)47-29(19-53)38(60)50-34(23(7)54)40(62)48-32(21(3)4)41(63)51-14-8-9-30(51)39(61)49-33(22(5)6)42(64)65/h10-13,20-23,26-30,32-34,52-55H,8-9,14-19,43H2,1-7H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,62)(H,49,61)(H,50,60)(H,64,65).

What are the key properties of 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 922.05 g/mol, XLogP of -3.91, 25 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23002908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).