3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride

C47H52ClF3N10O16S2 — CID 159125656

IUPAC3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
SMILESCl.NC(N)=NCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.O=C([O-])C(F)(F)F.[NH3+]CCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1
InChIInChI=1S/C23H26N6O7S.C22H24N4O7S.C2HF3O2.ClH/c24-23(25)26-9-4-10-36-17-8-7-16-11-15(12-20(30)29(16)14-17)21(31)27-13-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18;23-9-4-10-33-17-8-7-16-11-15(12-20(27)26(16)14-17)21(28)24-13-19(22(29)30)25-34(31,32)18-5-2-1-3-6-18;3-2(4,5)1(6)7;/h1-3,5-8,11-12,14,19,28H,4,9-10,13H2,(H,27,31)(H,32,33)(H4,24,25,26);1-3,5-8,11-12,14,19,25H,4,9-10,13,23H2,(H,24,28)(H,29,30);(H,6,7);1H/t2*19-;;/m00../s1
InChIKeyJWYNWCBYAFCLSX-XHSAPXASSA-N
MW1169.57 g/mol
LogP-1.30
Rot. Bonds23

About 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride

3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride (PubChem CID 159125656) has the molecular formula C47H52ClF3N10O16S2 and a molecular weight of 1169.57 g/mol. Its IUPAC name is 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride.

Molecular Properties

Compound Name3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
PubChem CID159125656
Molecular FormulaC47H52ClF3N10O16S2
Molecular Weight1169.57 g/mol
Exact Mass1168.26
IUPAC Name3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride
SMILESCl.NC(N)=NCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.O=C([O-])C(F)(F)F.[NH3+]CCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1
InChIInChI=1S/C23H26N6O7S.C22H24N4O7S.C2HF3O2.ClH/c24-23(25)26-9-4-10-36-17-8-7-16-11-15(12-20(30)29(16)14-17)21(31)27-13-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18;23-9-4-10-33-17-8-7-16-11-15(12-20(27)26(16)14-17)21(28)24-13-19(22(29)30)25-34(31,32)18-5-2-1-3-6-18;3-2(4,5)1(6)7;/h1-3,5-8,11-12,14,19,28H,4,9-10,13H2,(H,27,31)(H,32,33)(H4,24,25,26);1-3,5-8,11-12,14,19,25H,4,9-10,13,23H2,(H,24,28)(H,29,30);(H,6,7);1H/t2*19-;;/m00../s1
InChIKeyJWYNWCBYAFCLSX-XHSAPXASSA-N
XLogP-1.30
TPSA418.73 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.57
LogP ≤ 5-1.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride?
The IUPAC name of 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride (CID 159125656) is 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride.
What is the SMILES notation for 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride?
The canonical SMILES for 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride is Cl.NC(N)=NCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.O=C([O-])C(F)(F)F.[NH3+]CCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.
What is the InChIKey of 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride?
The InChIKey is JWYNWCBYAFCLSX-XHSAPXASSA-N. The full InChI is InChI=1S/C23H26N6O7S.C22H24N4O7S.C2HF3O2.ClH/c24-23(25)26-9-4-10-36-17-8-7-16-11-15(12-20(30)29(16)14-17)21(31)27-13-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18;23-9-4-10-33-17-8-7-16-11-15(12-20(27)26(16)14-17)21(28)24-13-19(22(29)30)25-34(31,32)18-5-2-1-3-6-18;3-2(4,5)1(6)7;/h1-3,5-8,11-12,14,19,28H,4,9-10,13H2,(H,27,31)(H,32,33)(H4,24,25,26);1-3,5-8,11-12,14,19,25H,4,9-10,13,23H2,(H,24,28)(H,29,30);(H,6,7);1H/t2*19-;;/m00../s1.
What are the key properties of 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride?
3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride has a molecular weight of 1169.57 g/mol, XLogP of -1.30, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-3-yl]oxypropylazanium;(2S)-2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetate;hydrochloride is sourced from PubChem (CID 159125656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).