(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide

C39H38Cl2N4O6 — CID 24830252

IUPAC(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2cccc(Oc3ccc(Cl)cc3)c2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H38Cl2N4O6/c40-27-13-11-25(12-14-27)24-49-35-23-45(36(46)21-26-6-5-7-30(20-26)50-29-17-15-28(41)16-18-29)22-31(35)38(48)43-33(9-3-4-19-42)37(47)39-44-32-8-1-2-10-34(32)51-39/h1-2,5-8,10-18,20,31,33,35H,3-4,9,19,21-24,42H2,(H,43,48)/t31-,33-,35-/m0/s1
InChIKeyWOJISTDOOFJZJY-YXSDWHQUSA-N
MW729.66 g/mol
LogP7.01
Rot. Bonds15

About (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide

(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide (PubChem CID 24830252) has the molecular formula C39H38Cl2N4O6 and a molecular weight of 729.66 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide
PubChem CID24830252
Molecular FormulaC39H38Cl2N4O6
Molecular Weight729.66 g/mol
Exact Mass728.22
IUPAC Name(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2cccc(Oc3ccc(Cl)cc3)c2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H38Cl2N4O6/c40-27-13-11-25(12-14-27)24-49-35-23-45(36(46)21-26-6-5-7-30(20-26)50-29-17-15-28(41)16-18-29)22-31(35)38(48)43-33(9-3-4-19-42)37(47)39-44-32-8-1-2-10-34(32)51-39/h1-2,5-8,10-18,20,31,33,35H,3-4,9,19,21-24,42H2,(H,43,48)/t31-,33-,35-/m0/s1
InChIKeyWOJISTDOOFJZJY-YXSDWHQUSA-N
XLogP7.01
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.66
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide (CID 24830252) is (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide is NCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2cccc(Oc3ccc(Cl)cc3)c2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide?
The InChIKey is WOJISTDOOFJZJY-YXSDWHQUSA-N. The full InChI is InChI=1S/C39H38Cl2N4O6/c40-27-13-11-25(12-14-27)24-49-35-23-45(36(46)21-26-6-5-7-30(20-26)50-29-17-15-28(41)16-18-29)22-31(35)38(48)43-33(9-3-4-19-42)37(47)39-44-32-8-1-2-10-34(32)51-39/h1-2,5-8,10-18,20,31,33,35H,3-4,9,19,21-24,42H2,(H,43,48)/t31-,33-,35-/m0/s1.
What are the key properties of (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide has a molecular weight of 729.66 g/mol, XLogP of 7.01, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[2-[3-(4-chlorophenoxy)phenyl]acetyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24830252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).