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

C30H34N6O8 — CID 18253644

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253644) has the molecular formula C30H34N6O8 and a molecular weight of 606.64 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18253644
• Molecular Formula: C30H34N6O8
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.24
• IUPAC Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C30H34N6O8/c1-15(37)26(30(43)44)36-29(42)24(11-17-14-33-22-9-5-3-7-19(17)22)35-28(41)23(34-27(40)20(31)12-25(38)39)10-16-13-32-21-8-4-2-6-18(16)21/h2-9,13-15,20,23-24,26,32-33,37H,10-12,31H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,43,44)
• InChIKey: UZSUTCTWHRXLJM-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 239.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18253644) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is UZSUTCTWHRXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8/c1-15(37)26(30(43)44)36-29(42)24(11-17-14-33-22-9-5-3-7-19(17)22)35-28(41)23(34-27(40)20(31)12-25(38)39)10-16-13-32-21-8-4-2-6-18(16)21/h2-9,13-15,20,23-24,26,32-33,37H,10-12,31H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,43,44).

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 606.64 g/mol, XLogP of 0.16, 14 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).