ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate

C34H35FN4O10S — CID 70309118

IUPACethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3=O)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(=O)OC)ccc1S(=O)(=O)CC
InChIInChI=1S/C34H35FN4O10S/c1-5-49-33(43)22-13-14-39(29(22)24-17-20(37-34(44)48-4)9-12-27(24)50(45,46)6-2)32(42)28(18-7-11-25(35)26(15-18)47-3)36-19-8-10-21-23(16-19)31(41)38-30(21)40/h7-12,15-17,22,28-29,36H,5-6,13-14H2,1-4H3,(H,37,44)(H,38,40,41)/t22-,28+,29+/m0/s1
InChIKeyUOEYKZXVQVGPRN-UNUDWIFVSA-N
MW710.74 g/mol
LogP4.00
Rot. Bonds11

About ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate

ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate (PubChem CID 70309118) has the molecular formula C34H35FN4O10S and a molecular weight of 710.74 g/mol. Its IUPAC name is ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
PubChem CID70309118
Molecular FormulaC34H35FN4O10S
Molecular Weight710.74 g/mol
Exact Mass710.21
IUPAC Nameethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3=O)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(=O)OC)ccc1S(=O)(=O)CC
InChIInChI=1S/C34H35FN4O10S/c1-5-49-33(43)22-13-14-39(29(22)24-17-20(37-34(44)48-4)9-12-27(24)50(45,46)6-2)32(42)28(18-7-11-25(35)26(15-18)47-3)36-19-8-10-21-23(16-19)31(41)38-30(21)40/h7-12,15-17,22,28-29,36H,5-6,13-14H2,1-4H3,(H,37,44)(H,38,40,41)/t22-,28+,29+/m0/s1
InChIKeyUOEYKZXVQVGPRN-UNUDWIFVSA-N
XLogP4.00
TPSA186.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate (CID 70309118) is ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN(C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3=O)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(=O)OC)ccc1S(=O)(=O)CC.
What is the InChIKey of ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is UOEYKZXVQVGPRN-UNUDWIFVSA-N. The full InChI is InChI=1S/C34H35FN4O10S/c1-5-49-33(43)22-13-14-39(29(22)24-17-20(37-34(44)48-4)9-12-27(24)50(45,46)6-2)32(42)28(18-7-11-25(35)26(15-18)47-3)36-19-8-10-21-23(16-19)31(41)38-30(21)40/h7-12,15-17,22,28-29,36H,5-6,13-14H2,1-4H3,(H,37,44)(H,38,40,41)/t22-,28+,29+/m0/s1.
What are the key properties of ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate?
ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 710.74 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-[(2R)-2-[(1,3-dioxoisoindol-5-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-[2-ethylsulfonyl-5-(methoxycarbonylamino)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).