[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium

C29H28F4N5O4+ — CID 121377885

IUPAC[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium
SMILESCC1(C)OCC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C29H27F4N5O4/c1-29(2)38(28(40)41)21(15-42-29)10-11-22-23(33)4-3-5-24(22)35-27(39)26(36-37-34)25(16-6-8-18(30)9-7-16)17-12-19(31)14-20(32)13-17/h3-9,12-14,21,25-26,34H,10-11,15H2,1-2H3,(H-,35,39,40,41)/p+1/t21?,25-,26-/m0/s1
InChIKeyJABMDZYXJOYVTP-RMFXBNNXSA-O
MW586.57 g/mol
LogP5.98
Rot. Bonds9

About [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium

[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium (PubChem CID 121377885) has the molecular formula C29H28F4N5O4+ and a molecular weight of 586.57 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium
PubChem CID121377885
Molecular FormulaC29H28F4N5O4+
Molecular Weight586.57 g/mol
Exact Mass586.21
IUPAC Name[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium
SMILESCC1(C)OCC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C29H27F4N5O4/c1-29(2)38(28(40)41)21(15-42-29)10-11-22-23(33)4-3-5-24(22)35-27(39)26(36-37-34)25(16-6-8-18(30)9-7-16)17-12-19(31)14-20(32)13-17/h3-9,12-14,21,25-26,34H,10-11,15H2,1-2H3,(H-,35,39,40,41)/p+1/t21?,25-,26-/m0/s1
InChIKeyJABMDZYXJOYVTP-RMFXBNNXSA-O
XLogP5.98
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium?
The IUPAC name of [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium (CID 121377885) is [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium.
What is the SMILES notation for [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium?
The canonical SMILES for [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium is CC1(C)OCC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)N1C(=O)O.
What is the InChIKey of [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium?
The InChIKey is JABMDZYXJOYVTP-RMFXBNNXSA-O. The full InChI is InChI=1S/C29H27F4N5O4/c1-29(2)38(28(40)41)21(15-42-29)10-11-22-23(33)4-3-5-24(22)35-27(39)26(36-37-34)25(16-6-8-18(30)9-7-16)17-12-19(31)14-20(32)13-17/h3-9,12-14,21,25-26,34H,10-11,15H2,1-2H3,(H-,35,39,40,41)/p+1/t21?,25-,26-/m0/s1.
What are the key properties of [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium?
[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium has a molecular weight of 586.57 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium is sourced from PubChem (CID 121377885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).