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

C26H30N6O7 — CID 19943213

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

2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 19943213) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• PubChem CID: 19943213
• Molecular Formula: C26H30N6O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C26H30N6O7/c27-18(10-15-12-29-19-4-2-1-3-17(15)19)24(37)31-21(11-22(28)34)26(39)32-20(25(38)30-13-23(35)36)9-14-5-7-16(33)8-6-14/h1-8,12,18,20-21,29,33H,9-11,13,27H2,(H2,28,34)(H,30,38)(H,31,37)(H,32,39)(H,35,36)
• InChIKey: KFAGZBCDPFXVDS-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 19943213) is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

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

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

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

The InChIKey is KFAGZBCDPFXVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7/c27-18(10-15-12-29-19-4-2-1-3-17(15)19)24(37)31-21(11-22(28)34)26(39)32-20(25(38)30-13-23(35)36)9-14-5-7-16(33)8-6-14/h1-8,12,18,20-21,29,33H,9-11,13,27H2,(H2,28,34)(H,30,38)(H,31,37)(H,32,39)(H,35,36).

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

2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 538.56 g/mol, XLogP of -0.97, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 19943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).