tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

C44H45N3O8S — CID 134157581

IUPACtert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C44H45N3O8S/c1-44(2,3)55-43(50)47-29-37(54-36-25-21-34(22-26-36)33-15-9-5-10-16-33)28-40(47)42(49)45-39(41(48)46-56(51,52)38-17-11-6-12-18-38)27-31-19-23-35(24-20-31)53-30-32-13-7-4-8-14-32/h4-26,37,39-40H,27-30H2,1-3H3,(H,45,49)(H,46,48)/t37-,39-,40-/m0/s1
InChIKeyPOZWBLNAHVCOMF-NJDVZMDPSA-N
MW775.92 g/mol
LogP6.92
Rot. Bonds13

About tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 134157581) has the molecular formula C44H45N3O8S and a molecular weight of 775.92 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
PubChem CID134157581
Molecular FormulaC44H45N3O8S
Molecular Weight775.92 g/mol
Exact Mass775.29
IUPAC Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C44H45N3O8S/c1-44(2,3)55-43(50)47-29-37(54-36-25-21-34(22-26-36)33-15-9-5-10-16-33)28-40(47)42(49)45-39(41(48)46-56(51,52)38-17-11-6-12-18-38)27-31-19-23-35(24-20-31)53-30-32-13-7-4-8-14-32/h4-26,37,39-40H,27-30H2,1-3H3,(H,45,49)(H,46,48)/t37-,39-,40-/m0/s1
InChIKeyPOZWBLNAHVCOMF-NJDVZMDPSA-N
XLogP6.92
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (CID 134157581) is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is POZWBLNAHVCOMF-NJDVZMDPSA-N. The full InChI is InChI=1S/C44H45N3O8S/c1-44(2,3)55-43(50)47-29-37(54-36-25-21-34(22-26-36)33-15-9-5-10-16-33)28-40(47)42(49)45-39(41(48)46-56(51,52)38-17-11-6-12-18-38)27-31-19-23-35(24-20-31)53-30-32-13-7-4-8-14-32/h4-26,37,39-40H,27-30H2,1-3H3,(H,45,49)(H,46,48)/t37-,39-,40-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 775.92 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134157581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).