potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide

C33H49KN4O10S2 — CID 59471354

About potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide

potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide (PubChem CID 59471354) has the molecular formula C33H49KN4O10S2 and a molecular weight of 765.00 g/mol. Its IUPAC name is potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide.

Molecular Properties

• Compound Name: potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide
• PubChem CID: 59471354
• Molecular Formula: C33H49KN4O10S2
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.25
• IUPAC Name: potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide
• SMILES: COCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H]1CSSC[C@H]([NH-])C(=O)C1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O.[K+]
• InChI: InChI=1S/C33H49N4O10S2.K/c1-45-18-31(42)37-10-11-46-12-13-47-19-32(43)36-9-3-2-4-23(15-29(40)25-17-30(41)27(34)21-49-48-20-25)28(39)16-24(33(35)44)14-22-5-7-26(38)8-6-22;/h5-8,23-25,27,34,38H,2-4,9-21H2,1H3,(H2,35,44)(H,36,43)(H,37,42);/q-1;+1/t23-,24-,25+,27+;/m1./s1
• InChIKey: XMVPVKYMYKXIHP-VEZLWPTMSA-N
• XLogP: -0.95
• TPSA: 224.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide?

The IUPAC name of potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide (CID 59471354) is potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide.

What is the SMILES notation for potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide?

The canonical SMILES for potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide is COCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H]1CSSC[C@H]([NH-])C(=O)C1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O.[K+].

What is the InChIKey of potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide?

The InChIKey is XMVPVKYMYKXIHP-VEZLWPTMSA-N. The full InChI is InChI=1S/C33H49N4O10S2.K/c1-45-18-31(42)37-10-11-46-12-13-47-19-32(43)36-9-3-2-4-23(15-29(40)25-17-30(41)27(34)21-49-48-20-25)28(39)16-24(33(35)44)14-22-5-7-26(38)8-6-22;/h5-8,23-25,27,34,38H,2-4,9-21H2,1H3,(H2,35,44)(H,36,43)(H,37,42);/q-1;+1/t23-,24-,25+,27+;/m1./s1.

What are the key properties of potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide?

potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide has a molecular weight of 765.00 g/mol, XLogP of -0.95, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide is sourced from PubChem (CID 59471354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).