2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C26H35N5O9S — CID 22699619

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 22699619) has the molecular formula C26H35N5O9S and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 22699619
• Molecular Formula: C26H35N5O9S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• SMILES: CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H35N5O9S/c1-41-11-10-18(24(37)30-19(26(39)40)7-9-22(34)35)29-25(38)20(31-23(36)16(27)6-8-21(32)33)12-14-13-28-17-5-3-2-4-15(14)17/h2-5,13,16,18-20,28H,6-12,27H2,1H3,(H,29,38)(H,30,37)(H,31,36)(H,32,33)(H,34,35)(H,39,40)
• InChIKey: ZRLDRMVTFRMBHI-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 241.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 22699619) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The InChIKey is ZRLDRMVTFRMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O9S/c1-41-11-10-18(24(37)30-19(26(39)40)7-9-22(34)35)29-25(38)20(31-23(36)16(27)6-8-21(32)33)12-14-13-28-17-5-3-2-4-15(14)17/h2-5,13,16,18-20,28H,6-12,27H2,1H3,(H,29,38)(H,30,37)(H,31,36)(H,32,33)(H,34,35)(H,39,40).

What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 593.66 g/mol, XLogP of 0.06, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22699619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).