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

C26H29N5O7 — CID 18249574

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

3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249574) has the molecular formula C26H29N5O7 and a molecular weight of 523.55 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18249574
• Molecular Formula: C26H29N5O7
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H29N5O7/c27-18(12-23(33)34)24(35)29-14-22(32)30-20(10-15-6-2-1-3-7-15)25(36)31-21(26(37)38)11-16-13-28-19-9-5-4-8-17(16)19/h1-9,13,18,20-21,28H,10-12,14,27H2,(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)
• InChIKey: PKZIHZBWWQXUFK-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249574) is 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is PKZIHZBWWQXUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O7/c27-18(12-23(33)34)24(35)29-14-22(32)30-20(10-15-6-2-1-3-7-15)25(36)31-21(26(37)38)11-16-13-28-19-9-5-4-8-17(16)19/h1-9,13,18,20-21,28H,10-12,14,27H2,(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38).

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

3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 523.55 g/mol, XLogP of -0.07, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).