2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C30H48N6O16S2 — CID 88902864

About 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88902864) has the molecular formula C30H48N6O16S2 and a molecular weight of 812.87 g/mol. Its IUPAC name is 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88902864
• Molecular Formula: C30H48N6O16S2
• Molecular Weight: 812.87 g/mol
• Exact Mass: 812.26
• IUPAC Name: 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)C(CSSCC(NC(=O)C(CCC(=O)O)NC(=O)CCC(N)C(=O)O)C(=O)OCC)NC(=O)C(CCC(=O)O)NC(=O)CCC(N)C(=O)O
• InChI: InChI=1S/C30H48N6O16S2/c1-3-51-29(49)19(35-25(43)17(7-11-23(39)40)33-21(37)9-5-15(31)27(45)46)13-53-54-14-20(30(50)52-4-2)36-26(44)18(8-12-24(41)42)34-22(38)10-6-16(32)28(47)48/h15-20H,3-14,31-32H2,1-2H3,(H,33,37)(H,34,38)(H,35,43)(H,36,44)(H,39,40)(H,41,42)(H,45,46)(H,47,48)
• InChIKey: IJNKLKNQZCOCHO-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 370.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.87
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 88902864) is 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)C(CSSCC(NC(=O)C(CCC(=O)O)NC(=O)CCC(N)C(=O)O)C(=O)OCC)NC(=O)C(CCC(=O)O)NC(=O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IJNKLKNQZCOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O16S2/c1-3-51-29(49)19(35-25(43)17(7-11-23(39)40)33-21(37)9-5-15(31)27(45)46)13-53-54-14-20(30(50)52-4-2)36-26(44)18(8-12-24(41)42)34-22(38)10-6-16(32)28(47)48/h15-20H,3-14,31-32H2,1-2H3,(H,33,37)(H,34,38)(H,35,43)(H,36,44)(H,39,40)(H,41,42)(H,45,46)(H,47,48).

What are the key properties of 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 812.87 g/mol, XLogP of -2.45, 29 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[[3-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88902864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).