(2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid

C35H29Cl4FN9O5+ — CID 162750020

About (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 162750020) has the molecular formula C35H29Cl4FN9O5+ and a molecular weight of 816.48 g/mol. Its IUPAC name is (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
• PubChem CID: 162750020
• Molecular Formula: C35H29Cl4FN9O5+
• Molecular Weight: 816.48 g/mol
• Exact Mass: 814.10
• IUPAC Name: (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
• SMILES: O=C(O)CNC(=O)CCN(C[n+]1ccn(-c2cc(N3C[C@H](F)C[C@H]3C(=O)O)nc3c(Cl)c(Cl)ccc23)c1)c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C35H28Cl4FN9O5/c36-22-3-1-20-24(46-8-6-41-16-46)12-27(43-33(20)31(22)38)48(7-5-29(50)42-14-30(51)52)18-45-9-10-47(17-45)25-13-28(49-15-19(40)11-26(49)35(53)54)44-34-21(25)2-4-23(37)32(34)39/h1-4,6,8-10,12-13,16-17,19,26H,5,7,11,14-15,18H2,(H2-,42,50,51,52,53,54)/p+1/t19-,26+/m1/s1
• InChIKey: FVUOBSPKPXUKBT-BCHFMIIMSA-O
• XLogP: 5.72
• TPSA: 162.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid (CID 162750020) is (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)CNC(=O)CCN(C[n+]1ccn(-c2cc(N3C[C@H](F)C[C@H]3C(=O)O)nc3c(Cl)c(Cl)ccc23)c1)c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?

The InChIKey is FVUOBSPKPXUKBT-BCHFMIIMSA-O. The full InChI is InChI=1S/C35H28Cl4FN9O5/c36-22-3-1-20-24(46-8-6-41-16-46)12-27(43-33(20)31(22)38)48(7-5-29(50)42-14-30(51)52)18-45-9-10-47(17-45)25-13-28(49-15-19(40)11-26(49)35(53)54)44-34-21(25)2-4-23(37)32(34)39/h1-4,6,8-10,12-13,16-17,19,26H,5,7,11,14-15,18H2,(H2-,42,50,51,52,53,54)/p+1/t19-,26+/m1/s1.

What are the key properties of (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid?

(2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 816.48 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[4-[3-[[[3-(carboxymethylamino)-3-oxopropyl]-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]methyl]imidazol-3-ium-1-yl]-7,8-dichloroquinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162750020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).