[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid

C22H32N4O9S2 — CID 134380420

About [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid

[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid (PubChem CID 134380420) has the molecular formula C22H32N4O9S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid.

Molecular Properties

• Compound Name: [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
• PubChem CID: 134380420
• Molecular Formula: C22H32N4O9S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.16
• IUPAC Name: [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
• SMILES: COc1cc(C(C)OC(=O)CCCNC(=O)S)c([N+](=O)[O-])cc1OCCCC(=O)NSCCCC(N)=O
• InChI: InChI=1S/C22H32N4O9S2/c1-14(35-21(29)8-3-9-24-22(30)36)15-12-17(33-2)18(13-16(15)26(31)32)34-10-4-7-20(28)25-37-11-5-6-19(23)27/h12-14H,3-11H2,1-2H3,(H2,23,27)(H,25,28)(H2,24,30,36)
• InChIKey: ADPHZDGOKYXFDJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 189.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid?

The IUPAC name of [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid (CID 134380420) is [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid.

What is the SMILES notation for [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid?

The canonical SMILES for [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid is COc1cc(C(C)OC(=O)CCCNC(=O)S)c([N+](=O)[O-])cc1OCCCC(=O)NSCCCC(N)=O.

What is the InChIKey of [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid?

The InChIKey is ADPHZDGOKYXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O9S2/c1-14(35-21(29)8-3-9-24-22(30)36)15-12-17(33-2)18(13-16(15)26(31)32)34-10-4-7-20(28)25-37-11-5-6-19(23)27/h12-14H,3-11H2,1-2H3,(H2,23,27)(H,25,28)(H2,24,30,36).

What are the key properties of [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid?

[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid has a molecular weight of 560.65 g/mol, XLogP of 2.82, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid is sourced from PubChem (CID 134380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).