4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C29H36N6O7 — CID 19949983

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19949983) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19949983
• Molecular Formula: C29H36N6O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C29H36N6O7/c1-15(2)25(35-26(38)20(30)12-17-14-32-21-6-4-3-5-19(17)21)28(40)33-22(11-16-7-9-18(36)10-8-16)27(39)34-23(29(41)42)13-24(31)37/h3-10,14-15,20,22-23,25,32,36H,11-13,30H2,1-2H3,(H2,31,37)(H,33,40)(H,34,39)(H,35,38)(H,41,42)
• InChIKey: OZOMNRJXHUOKEN-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 19949983) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OZOMNRJXHUOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-15(2)25(35-26(38)20(30)12-17-14-32-21-6-4-3-5-19(17)21)28(40)33-22(11-16-7-9-18(36)10-8-16)27(39)34-23(29(41)42)13-24(31)37/h3-10,14-15,20,22-23,25,32,36H,11-13,30H2,1-2H3,(H2,31,37)(H,33,40)(H,34,39)(H,35,38)(H,41,42).

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 580.64 g/mol, XLogP of 0.06, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19949983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).