N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide

C36H43N5O2 — CID 67175868

IUPACN-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)NC(Cc1cccc(C#N)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C36H43N5O2/c1-3-33(38-2)35(42)39-34(20-26-11-10-12-27(19-26)22-37)36(43)41-24-31(29-15-8-5-9-16-29)21-32(41)25-40-18-17-30(23-40)28-13-6-4-7-14-28/h4-16,19,30-34,38H,3,17-18,20-21,23-25H2,1-2H3,(H,39,42)/t30?,31-,32-,33?,34?/m0/s1
InChIKeyAOGZGXJWHKFYJW-KDWRCVEMSA-N
MW577.77 g/mol
LogP4.46
Rot. Bonds11

About N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide

N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide (PubChem CID 67175868) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide
PubChem CID67175868
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC NameN-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)NC(Cc1cccc(C#N)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C36H43N5O2/c1-3-33(38-2)35(42)39-34(20-26-11-10-12-27(19-26)22-37)36(43)41-24-31(29-15-8-5-9-16-29)21-32(41)25-40-18-17-30(23-40)28-13-6-4-7-14-28/h4-16,19,30-34,38H,3,17-18,20-21,23-25H2,1-2H3,(H,39,42)/t30?,31-,32-,33?,34?/m0/s1
InChIKeyAOGZGXJWHKFYJW-KDWRCVEMSA-N
XLogP4.46
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide?
The IUPAC name of N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide (CID 67175868) is N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide.
What is the SMILES notation for N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide?
The canonical SMILES for N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide is CCC(NC)C(=O)NC(Cc1cccc(C#N)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1.
What is the InChIKey of N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide?
The InChIKey is AOGZGXJWHKFYJW-KDWRCVEMSA-N. The full InChI is InChI=1S/C36H43N5O2/c1-3-33(38-2)35(42)39-34(20-26-11-10-12-27(19-26)22-37)36(43)41-24-31(29-15-8-5-9-16-29)21-32(41)25-40-18-17-30(23-40)28-13-6-4-7-14-28/h4-16,19,30-34,38H,3,17-18,20-21,23-25H2,1-2H3,(H,39,42)/t30?,31-,32-,33?,34?/m0/s1.
What are the key properties of N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide?
N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide has a molecular weight of 577.77 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide is sourced from PubChem (CID 67175868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).