tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate

C34H35ClN2O6S — CID 89480306

IUPACtert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2cc3ccccc3n2S(=O)(=O)c2ccccc2)N(CC2CC2)C1=O
InChIInChI=1S/C34H35ClN2O6S/c1-34(2,3)43-30(38)20-29-33(39)36(21-22-16-17-22)31(32(42-29)24-11-9-12-25(35)18-24)28-19-23-10-7-8-15-27(23)37(28)44(40,41)26-13-5-4-6-14-26/h4-15,18-19,22,29,31-32H,16-17,20-21H2,1-3H3/t29-,31+,32+/m0/s1
InChIKeyMWWAKTVGQGBNJE-JIZBBPSKSA-N
MW635.18 g/mol
LogP6.68
Rot. Bonds8

About tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate

tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate (PubChem CID 89480306) has the molecular formula C34H35ClN2O6S and a molecular weight of 635.18 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate
PubChem CID89480306
Molecular FormulaC34H35ClN2O6S
Molecular Weight635.18 g/mol
Exact Mass634.19
IUPAC Nametert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2cc3ccccc3n2S(=O)(=O)c2ccccc2)N(CC2CC2)C1=O
InChIInChI=1S/C34H35ClN2O6S/c1-34(2,3)43-30(38)20-29-33(39)36(21-22-16-17-22)31(32(42-29)24-11-9-12-25(35)18-24)28-19-23-10-7-8-15-27(23)37(28)44(40,41)26-13-5-4-6-14-26/h4-15,18-19,22,29,31-32H,16-17,20-21H2,1-3H3/t29-,31+,32+/m0/s1
InChIKeyMWWAKTVGQGBNJE-JIZBBPSKSA-N
XLogP6.68
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.18
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate (CID 89480306) is tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2cc3ccccc3n2S(=O)(=O)c2ccccc2)N(CC2CC2)C1=O.
What is the InChIKey of tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate?
The InChIKey is MWWAKTVGQGBNJE-JIZBBPSKSA-N. The full InChI is InChI=1S/C34H35ClN2O6S/c1-34(2,3)43-30(38)20-29-33(39)36(21-22-16-17-22)31(32(42-29)24-11-9-12-25(35)18-24)28-19-23-10-7-8-15-27(23)37(28)44(40,41)26-13-5-4-6-14-26/h4-15,18-19,22,29,31-32H,16-17,20-21H2,1-3H3/t29-,31+,32+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate?
tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate has a molecular weight of 635.18 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,5R,6R)-5-[1-(benzenesulfonyl)indol-2-yl]-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 89480306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).