3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C28H30N6O7 — CID 18253446

About 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253446) has the molecular formula C28H30N6O7 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18253446
• Molecular Formula: C28H30N6O7
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H30N6O7/c29-19(11-25(36)37)26(38)34-22(9-15-12-30-20-7-3-1-5-17(15)20)27(39)32-14-24(35)33-23(28(40)41)10-16-13-31-21-8-4-2-6-18(16)21/h1-8,12-13,19,22-23,30-31H,9-11,14,29H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)(H,40,41)
• InChIKey: PYJIHPNZWCYEQW-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 219.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18253446) is 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PYJIHPNZWCYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O7/c29-19(11-25(36)37)26(38)34-22(9-15-12-30-20-7-3-1-5-17(15)20)27(39)32-14-24(35)33-23(28(40)41)10-16-13-31-21-8-4-2-6-18(16)21/h1-8,12-13,19,22-23,30-31H,9-11,14,29H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)(H,40,41).

What are the key properties of 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 562.58 g/mol, XLogP of 0.41, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).