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

C37H39N3O7S — CID 73214403

IUPACtert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H39N3O7S/c1-37(2,3)47-36(43)40-25-30(46-29-21-19-28(20-22-29)27-15-9-5-10-16-27)24-33(40)35(42)38-32(23-26-13-7-4-8-14-26)34(41)39-48(44,45)31-17-11-6-12-18-31/h4-22,30,32-33H,23-25H2,1-3H3,(H,38,42)(H,39,41)/t30-,32-,33-/m0/s1
InChIKeyMDLXEXFPXUNDQS-RGRQWMLTSA-N
MW669.80 g/mol
LogP5.34
Rot. Bonds10

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

tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 73214403) has the molecular formula C37H39N3O7S and a molecular weight of 669.80 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
PubChem CID73214403
Molecular FormulaC37H39N3O7S
Molecular Weight669.80 g/mol
Exact Mass669.25
IUPAC Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H39N3O7S/c1-37(2,3)47-36(43)40-25-30(46-29-21-19-28(20-22-29)27-15-9-5-10-16-27)24-33(40)35(42)38-32(23-26-13-7-4-8-14-26)34(41)39-48(44,45)31-17-11-6-12-18-31/h4-22,30,32-33H,23-25H2,1-3H3,(H,38,42)(H,39,41)/t30-,32-,33-/m0/s1
InChIKeyMDLXEXFPXUNDQS-RGRQWMLTSA-N
XLogP5.34
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134142985
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134136602
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
CID 134134421
tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 132563040
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 127035480
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
CID 58982554
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (CID 73214403) is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-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-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is MDLXEXFPXUNDQS-RGRQWMLTSA-N. The full InChI is InChI=1S/C37H39N3O7S/c1-37(2,3)47-36(43)40-25-30(46-29-21-19-28(20-22-29)27-15-9-5-10-16-27)24-33(40)35(42)38-32(23-26-13-7-4-8-14-26)34(41)39-48(44,45)31-17-11-6-12-18-31/h4-22,30,32-33H,23-25H2,1-3H3,(H,38,42)(H,39,41)/t30-,32-,33-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 669.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 73214403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).