1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C29H27N3O9S2 — CID 162476872

About 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 162476872) has the molecular formula C29H27N3O9S2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 162476872
• Molecular Formula: C29H27N3O9S2
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.12
• IUPAC Name: 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1OCC1(C(=O)O)CC1
• InChI: InChI=1S/C29H27N3O9S2/c33-24-10-7-18-14-20(8-9-22(18)30-24)43(39,40)31-26(27(36)32(16-25(34)35)15-19-4-3-13-42-19)21-5-1-2-6-23(21)41-17-29(11-12-29)28(37)38/h1-10,13-14,26,31H,11-12,15-17H2,(H,30,33)(H,34,35)(H,37,38)/t26-/m1/s1
• InChIKey: RRZXEFDFMQCUSS-AREMUKBSSA-N
• XLogP: 2.97
• TPSA: 183.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 162476872) is 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is RRZXEFDFMQCUSS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27N3O9S2/c33-24-10-7-18-14-20(8-9-22(18)30-24)43(39,40)31-26(27(36)32(16-25(34)35)15-19-4-3-13-42-19)21-5-1-2-6-23(21)41-17-29(11-12-29)28(37)38/h1-10,13-14,26,31H,11-12,15-17H2,(H,30,33)(H,34,35)(H,37,38)/t26-/m1/s1.

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

1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 2.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(1R)-2-[carboxymethyl(thiophen-2-ylmethyl)amino]-2-oxo-1-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162476872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).