ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate

C33H35N3O9S2 — CID 166830843

About ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate

ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 166830843) has the molecular formula C33H35N3O9S2 and a molecular weight of 681.79 g/mol. Its IUPAC name is ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate
• PubChem CID: 166830843
• Molecular Formula: C33H35N3O9S2
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.18
• IUPAC Name: ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1OCC1(C(=O)OCC)CC1
• InChI: InChI=1S/C33H35N3O9S2/c1-3-43-29(38)20-36(19-23-8-7-17-46-23)31(39)30(35-47(41,42)24-12-13-26-22(18-24)11-14-28(37)34-26)25-9-5-6-10-27(25)45-21-33(15-16-33)32(40)44-4-2/h5-14,17-18,30,35H,3-4,15-16,19-21H2,1-2H3,(H,34,37)/t30-/m1/s1
• InChIKey: IQXHCEQNTPGMNL-SSEXGKCCSA-N
• XLogP: 3.92
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate (CID 166830843) is ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate is CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1OCC1(C(=O)OCC)CC1.

What is the InChIKey of ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate?

The InChIKey is IQXHCEQNTPGMNL-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35N3O9S2/c1-3-43-29(38)20-36(19-23-8-7-17-46-23)31(39)30(35-47(41,42)24-12-13-26-22(18-24)11-14-28(37)34-26)25-9-5-6-10-27(25)45-21-33(15-16-33)32(40)44-4-2/h5-14,17-18,30,35H,3-4,15-16,19-21H2,1-2H3,(H,34,37)/t30-/m1/s1.

What are the key properties of ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate?

ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 681.79 g/mol, XLogP of 3.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[2-[(1R)-2-[(2-ethoxy-2-oxoethyl)-(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166830843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).