2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C28H35N8O10S2+ — CID 138524157

IUPAC2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
SMILESC[n+]1cc(-c2ccc3c(c2)CC[C@H](C(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cn1CCCN
InChIInChI=1S/C28H34N8O10S2/c1-28(2)23(25(38)36(28)46-48(41,42)43)32-24(37)21(18-14-47-27(30)31-18)33-45-22(26(39)40)20-8-6-16-11-15(5-7-19(16)44-20)17-12-34(3)35(13-17)10-4-9-29/h5,7,11-14,20,22-23H,4,6,8-10,29H2,1-3H3,(H4-,30,31,32,37,39,40,41,42,43)/p+1/b33-21-/t20-,22?,23-/m1/s1
InChIKeyYKMRGNYBFYAJBO-VZGOCXALSA-O
MW707.77 g/mol
LogP-0.23
Rot. Bonds13

About 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 138524157) has the molecular formula C28H35N8O10S2+ and a molecular weight of 707.77 g/mol. Its IUPAC name is 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
PubChem CID138524157
Molecular FormulaC28H35N8O10S2+
Molecular Weight707.77 g/mol
Exact Mass707.19
IUPAC Name2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
SMILESC[n+]1cc(-c2ccc3c(c2)CC[C@H](C(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cn1CCCN
InChIInChI=1S/C28H34N8O10S2/c1-28(2)23(25(38)36(28)46-48(41,42)43)32-24(37)21(18-14-47-27(30)31-18)33-45-22(26(39)40)20-8-6-16-11-15(5-7-19(16)44-20)17-12-34(3)35(13-17)10-4-9-29/h5,7,11-14,20,22-23H,4,6,8-10,29H2,1-3H3,(H4-,30,31,32,37,39,40,41,42,43)/p+1/b33-21-/t20-,22?,23-/m1/s1
InChIKeyYKMRGNYBFYAJBO-VZGOCXALSA-O
XLogP-0.23
TPSA254.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.77
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 138524157) is 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is C[n+]1cc(-c2ccc3c(c2)CC[C@H](C(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cn1CCCN.
What is the InChIKey of 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The InChIKey is YKMRGNYBFYAJBO-VZGOCXALSA-O. The full InChI is InChI=1S/C28H34N8O10S2/c1-28(2)23(25(38)36(28)46-48(41,42)43)32-24(37)21(18-14-47-27(30)31-18)33-45-22(26(39)40)20-8-6-16-11-15(5-7-19(16)44-20)17-12-34(3)35(13-17)10-4-9-29/h5,7,11-14,20,22-23H,4,6,8-10,29H2,1-3H3,(H4-,30,31,32,37,39,40,41,42,43)/p+1/b33-21-/t20-,22?,23-/m1/s1.
What are the key properties of 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 707.77 g/mol, XLogP of -0.23, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 138524157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).