5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid

C26H36N6O8 — CID 22704775

About 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid (PubChem CID 22704775) has the molecular formula C26H36N6O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 22704775
• Molecular Formula: C26H36N6O8
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.26
• IUPAC Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C26H36N6O8/c1-13(2)9-16(27)23(36)30-18(7-8-22(34)35)24(37)31-19(25(38)32-20(26(39)40)11-21(28)33)10-14-12-29-17-6-4-3-5-15(14)17/h3-6,12-13,16,18-20,29H,7-11,27H2,1-2H3,(H2,28,33)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)
• InChIKey: ZUYNDWDVKNUTEU-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid (CID 22704775) is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid?

The InChIKey is ZUYNDWDVKNUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O8/c1-13(2)9-16(27)23(36)30-18(7-8-22(34)35)24(37)31-19(25(38)32-20(26(39)40)11-21(28)33)10-14-12-29-17-6-4-3-5-15(14)17/h3-6,12-13,16,18-20,29H,7-11,27H2,1-2H3,(H2,28,33)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40).

What are the key properties of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 560.61 g/mol, XLogP of -0.64, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).