2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid

C30H50N8O13S4 — CID 89242280

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89242280) has the molecular formula C30H50N8O13S4 and a molecular weight of 859.04 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 89242280
• Molecular Formula: C30H50N8O13S4
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.24
• IUPAC Name: 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCC(=O)NC(CSSCC(NC(=O)CCC(NC(=O)C(N)CCSC)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC=O)C(=O)O
• InChI: InChI=1S/C30H50N8O13S4/c1-52-11-7-16(31)25(44)37-18(29(48)49)3-5-22(40)35-20(27(46)33-9-10-39)14-54-55-15-21(28(47)34-13-24(42)43)36-23(41)6-4-19(30(50)51)38-26(45)17(32)8-12-53-2/h10,16-21H,3-9,11-15,31-32H2,1-2H3,(H,33,46)(H,34,47)(H,35,40)(H,36,41)(H,37,44)(H,38,45)(H,42,43)(H,48,49)(H,50,51)
• InChIKey: HDYFZCSEVQSVJQ-UHFFFAOYSA-N
• XLogP: -3.29
• TPSA: 355.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid (CID 89242280) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(=O)NC(CSSCC(NC(=O)CCC(NC(=O)C(N)CCSC)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC=O)C(=O)O.

What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HDYFZCSEVQSVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N8O13S4/c1-52-11-7-16(31)25(44)37-18(29(48)49)3-5-22(40)35-20(27(46)33-9-10-39)14-54-55-15-21(28(47)34-13-24(42)43)36-23(41)6-4-19(30(50)51)38-26(45)17(32)8-12-53-2/h10,16-21H,3-9,11-15,31-32H2,1-2H3,(H,33,46)(H,34,47)(H,35,40)(H,36,41)(H,37,44)(H,38,45)(H,42,43)(H,48,49)(H,50,51).

What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 859.04 g/mol, XLogP of -3.29, 31 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-[[2-[[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).