4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C26H37N5O7S — CID 22697742

About 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697742) has the molecular formula C26H37N5O7S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697742
• Molecular Formula: C26H37N5O7S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.24
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C26H37N5O7S/c1-14(2)22(26(37)38)31-25(36)20(12-15-13-28-18-7-5-4-6-16(15)18)30-24(35)19(10-11-39-3)29-23(34)17(27)8-9-21(32)33/h4-7,13-14,17,19-20,22,28H,8-12,27H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)(H,37,38)
• InChIKey: UGOZKVUUBCGZHV-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22697742) is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is UGOZKVUUBCGZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7S/c1-14(2)22(26(37)38)31-25(36)20(12-15-13-28-18-7-5-4-6-16(15)18)30-24(35)19(10-11-39-3)29-23(34)17(27)8-9-21(32)33/h4-7,13-14,17,19-20,22,28H,8-12,27H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)(H,37,38).

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

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 563.68 g/mol, XLogP of 0.85, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).