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

C44H43ClN4O10S — CID 134142985

IUPACtert-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
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)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C44H43ClN4O10S/c1-44(2,3)59-43(52)48-27-35(58-34-20-16-32(17-21-34)31-12-8-5-9-13-31)25-40(48)42(51)46-38(24-29-14-18-33(19-15-29)57-28-30-10-6-4-7-11-30)41(50)47-60(55,56)36-22-23-37(45)39(26-36)49(53)54/h4-23,26,35,38,40H,24-25,27-28H2,1-3H3,(H,46,51)(H,47,50)/t35-,38-,40-/m0/s1
InChIKeyGYERYWYSSBUXHI-LUYPYDKDSA-N
MW855.37 g/mol
LogP7.48
Rot. Bonds14

About 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

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 (PubChem CID 134142985) has the molecular formula C44H43ClN4O10S and a molecular weight of 855.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134142985
Molecular FormulaC44H43ClN4O10S
Molecular Weight855.37 g/mol
Exact Mass854.24
IUPAC Nametert-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
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)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C44H43ClN4O10S/c1-44(2,3)59-43(52)48-27-35(58-34-20-16-32(17-21-34)31-12-8-5-9-13-31)25-40(48)42(51)46-38(24-29-14-18-33(19-15-29)57-28-30-10-6-4-7-11-30)41(50)47-60(55,56)36-22-23-37(45)39(26-36)49(53)54/h4-23,26,35,38,40H,24-25,27-28H2,1-3H3,(H,46,51)(H,47,50)/t35-,38-,40-/m0/s1
InChIKeyGYERYWYSSBUXHI-LUYPYDKDSA-N
XLogP7.48
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.37
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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]-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-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 73214403
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
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
CID 175075909
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
(4R)-N-(1,7-diphenylheptan-4-yl)-4-[4-[(3S,5R)-5-(1,7-diphenylheptan-4-ylcarbamoyl)-1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxyphenoxy]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 142043590
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 167346789
N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175521232
(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide
CID 162666585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is GYERYWYSSBUXHI-LUYPYDKDSA-N. The full InChI is InChI=1S/C44H43ClN4O10S/c1-44(2,3)59-43(52)48-27-35(58-34-20-16-32(17-21-34)31-12-8-5-9-13-31)25-40(48)42(51)46-38(24-29-14-18-33(19-15-29)57-28-30-10-6-4-7-11-30)41(50)47-60(55,56)36-22-23-37(45)39(26-36)49(53)54/h4-23,26,35,38,40H,24-25,27-28H2,1-3H3,(H,46,51)(H,47,50)/t35-,38-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 855.37 g/mol, XLogP of 7.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134142985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).