ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen

C33H41N3O8S2 — CID 178107653

About ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen

ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen (PubChem CID 178107653) has the molecular formula C33H41N3O8S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen
• PubChem CID: 178107653
• Molecular Formula: C33H41N3O8S2
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.23
• IUPAC Name: ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen
• SMILES: CCOC(=O)CCCOc1ccccc1C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)C(C)C)Cc1cccs1.[H][H].[H][H]
• InChI: InChI=1S/C33H37N3O8S2.2H2/c1-4-43-31(39)12-7-17-44-29-11-6-5-10-26(29)32(33(40)36(21-28(37)22(2)3)20-24-9-8-18-45-24)35-46(41,42)25-14-15-27-23(19-25)13-16-30(38)34-27;;/h5-6,8-11,13-16,18-19,22,32,35H,4,7,12,17,20-21H2,1-3H3,(H,34,38);2*1H
• InChIKey: VMVZTHNTLAIQRG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 151.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen?

The IUPAC name of ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen (CID 178107653) is ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen.

What is the SMILES notation for ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen?

The canonical SMILES for ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen is CCOC(=O)CCCOc1ccccc1C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)C(C)C)Cc1cccs1.[H][H].[H][H].

What is the InChIKey of ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen?

The InChIKey is VMVZTHNTLAIQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O8S2.2H2/c1-4-43-31(39)12-7-17-44-29-11-6-5-10-26(29)32(33(40)36(21-28(37)22(2)3)20-24-9-8-18-45-24)35-46(41,42)25-14-15-27-23(19-25)13-16-30(38)34-27;;/h5-6,8-11,13-16,18-19,22,32,35H,4,7,12,17,20-21H2,1-3H3,(H,34,38);2*1H.

What are the key properties of ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen?

ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen has a molecular weight of 671.84 g/mol, XLogP of 5.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-[(3-methyl-2-oxobutyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoate;molecular hydrogen is sourced from PubChem (CID 178107653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).