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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid

C34H45FN6O6 — CID 58419664

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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid
SMILESCOc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H45FN6O6/c1-17-25-13-21(34(25,3)4)14-27(17)38-32(43)30-29(18(2)42)28(15-37-39-36)47-41(30)16-24-26(35)9-8-23(31(24)46-7)19-10-20(33(44)45)12-22(11-19)40(5)6/h8-12,17-18,21,25,27-30,42H,13-16H2,1-7H3,(H,38,43)(H,44,45)/t17-,18-,21-,25+,27-,28-,29+,30-/m0/s1
InChIKeyIGIPQLASKNUJQX-HILVEWBJSA-N
MW652.77 g/mol
LogP5.24
Rot. Bonds11

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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid (PubChem CID 58419664) has the molecular formula C34H45FN6O6 and a molecular weight of 652.77 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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid
PubChem CID58419664
Molecular FormulaC34H45FN6O6
Molecular Weight652.77 g/mol
Exact Mass652.34
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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid
SMILESCOc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H45FN6O6/c1-17-25-13-21(34(25,3)4)14-27(17)38-32(43)30-29(18(2)42)28(15-37-39-36)47-41(30)16-24-26(35)9-8-23(31(24)46-7)19-10-20(33(44)45)12-22(11-19)40(5)6/h8-12,17-18,21,25,27-30,42H,13-16H2,1-7H3,(H,38,43)(H,44,45)/t17-,18-,21-,25+,27-,28-,29+,30-/m0/s1
InChIKeyIGIPQLASKNUJQX-HILVEWBJSA-N
XLogP5.24
TPSA160.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid (CID 58419664) 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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid is COc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid?
The InChIKey is IGIPQLASKNUJQX-HILVEWBJSA-N. The full InChI is InChI=1S/C34H45FN6O6/c1-17-25-13-21(34(25,3)4)14-27(17)38-32(43)30-29(18(2)42)28(15-37-39-36)47-41(30)16-24-26(35)9-8-23(31(24)46-7)19-10-20(33(44)45)12-22(11-19)40(5)6/h8-12,17-18,21,25,27-30,42H,13-16H2,1-7H3,(H,38,43)(H,44,45)/t17-,18-,21-,25+,27-,28-,29+,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]-4-fluoro-2-methoxyphenyl]-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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid has a molecular weight of 652.77 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-fluoro-2-methoxyphenyl]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 58419664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).