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

C33H33Cl3N4O5 — CID 59014548

IUPAC(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1ccc(Cl)cc1Cl)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H33Cl3N4O5/c34-22-11-8-20(9-12-22)19-44-24-17-28(40(18-24)30(41)15-21-10-13-23(35)16-25(21)36)32(43)38-27(6-3-4-14-37)31(42)33-39-26-5-1-2-7-29(26)45-33/h1-2,5,7-13,16,24,27-28H,3-4,6,14-15,17-19,37H2,(H,38,43)/t24-,27+,28+/m1/s1
InChIKeyIVLQXZOUKXGBLB-KGPYPHOUSA-N
MW672.01 g/mol
LogP6.01
Rot. Bonds13

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

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 59014548) has the molecular formula C33H33Cl3N4O5 and a molecular weight of 672.01 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID59014548
Molecular FormulaC33H33Cl3N4O5
Molecular Weight672.01 g/mol
Exact Mass670.15
IUPAC Name(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1ccc(Cl)cc1Cl)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H33Cl3N4O5/c34-22-11-8-20(9-12-22)19-44-24-17-28(40(18-24)30(41)15-21-10-13-23(35)16-25(21)36)32(43)38-27(6-3-4-14-37)31(42)33-39-26-5-1-2-7-29(26)45-33/h1-2,5,7-13,16,24,27-28H,3-4,6,14-15,17-19,37H2,(H,38,43)/t24-,27+,28+/m1/s1
InChIKeyIVLQXZOUKXGBLB-KGPYPHOUSA-N
XLogP6.01
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.01
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide (CID 59014548) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1ccc(Cl)cc1Cl)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IVLQXZOUKXGBLB-KGPYPHOUSA-N. The full InChI is InChI=1S/C33H33Cl3N4O5/c34-22-11-8-20(9-12-22)19-44-24-17-28(40(18-24)30(41)15-21-10-13-23(35)16-25(21)36)32(43)38-27(6-3-4-14-37)31(42)33-39-26-5-1-2-7-29(26)45-33/h1-2,5,7-13,16,24,27-28H,3-4,6,14-15,17-19,37H2,(H,38,43)/t24-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 672.01 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(2,4-dichlorophenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59014548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).