3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid

C33H43FN6O5 — CID 58419807

IUPAC3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CN=[N+]=[N-])ON2Cc2cccc(-c3cc(C(=O)O)cc(N(C)C)c3)c2F)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H43FN6O5/c1-17-25-13-22(33(25,3)4)14-26(17)37-31(42)30-28(18(2)41)27(15-36-38-35)45-40(30)16-19-8-7-9-24(29(19)34)20-10-21(32(43)44)12-23(11-20)39(5)6/h7-12,17-18,22,25-28,30,41H,13-16H2,1-6H3,(H,37,42)(H,43,44)/t17-,18-,22-,25+,26-,27-,28+,30-/m0/s1
InChIKeyRIUUDDGIWREEPT-JUUZOUQASA-N
MW622.74 g/mol
LogP5.24
Rot. Bonds10

About 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid

3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid (PubChem CID 58419807) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 g/mol. Its IUPAC name is 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid
PubChem CID58419807
Molecular FormulaC33H43FN6O5
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Name3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CN=[N+]=[N-])ON2Cc2cccc(-c3cc(C(=O)O)cc(N(C)C)c3)c2F)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H43FN6O5/c1-17-25-13-22(33(25,3)4)14-26(17)37-31(42)30-28(18(2)41)27(15-36-38-35)45-40(30)16-19-8-7-9-24(29(19)34)20-10-21(32(43)44)12-23(11-20)39(5)6/h7-12,17-18,22,25-28,30,41H,13-16H2,1-6H3,(H,37,42)(H,43,44)/t17-,18-,22-,25+,26-,27-,28+,30-/m0/s1
InChIKeyRIUUDDGIWREEPT-JUUZOUQASA-N
XLogP5.24
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid?
The IUPAC name of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid (CID 58419807) is 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid.
What is the SMILES notation for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid?
The canonical SMILES for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CN=[N+]=[N-])ON2Cc2cccc(-c3cc(C(=O)O)cc(N(C)C)c3)c2F)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid?
The InChIKey is RIUUDDGIWREEPT-JUUZOUQASA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-17-25-13-22(33(25,3)4)14-26(17)37-31(42)30-28(18(2)41)27(15-36-38-35)45-40(30)16-19-8-7-9-24(29(19)34)20-10-21(32(43)44)12-23(11-20)39(5)6/h7-12,17-18,22,25-28,30,41H,13-16H2,1-6H3,(H,37,42)(H,43,44)/t17-,18-,22-,25+,26-,27-,28+,30-/m0/s1.
What are the key properties of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid?
3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid has a molecular weight of 622.74 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-fluorophenyl]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 58419807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).