(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid

C30H37N5O10 — CID 25175217

About (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 25175217) has the molecular formula C30H37N5O10 and a molecular weight of 627.65 g/mol. Its IUPAC name is (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 25175217
• Molecular Formula: C30H37N5O10
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.25
• IUPAC Name: (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)O)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C30H37N5O10/c1-3-44-30(43)34-13-11-33(12-14-34)28(40)20(8-9-26(37)38)32-27(39)22-16-24(19-7-6-18(2)15-21(19)31-22)45-17-25(36)35-10-4-5-23(35)29(41)42/h6-7,15-16,20,23H,3-5,8-14,17H2,1-2H3,(H,32,39)(H,37,38)(H,41,42)/t20-,23-/m0/s1
• InChIKey: GKNFYWDNOMRVAK-REWPJTCUSA-N
• XLogP: 1.26
• TPSA: 195.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid (CID 25175217) is (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)O)c3ccc(C)cc3n2)CC1.

What is the InChIKey of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GKNFYWDNOMRVAK-REWPJTCUSA-N. The full InChI is InChI=1S/C30H37N5O10/c1-3-44-30(43)34-13-11-33(12-14-34)28(40)20(8-9-26(37)38)32-27(39)22-16-24(19-7-6-18(2)15-21(19)31-22)45-17-25(36)35-10-4-5-23(35)29(41)42/h6-7,15-16,20,23H,3-5,8-14,17H2,1-2H3,(H,32,39)(H,37,38)(H,41,42)/t20-,23-/m0/s1.

What are the key properties of (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 627.65 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25175217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).