N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H37F3N4O5 — CID 25181252

IUPACN-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O3.C2HF3O2/c1-22(32-2)29(36)33-26(21-23-13-6-3-7-14-23)31(38)35-20-12-19-27(35)30(37)34-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25;3-2(4,5)1(6)7/h3-11,13-18,22,26-28,32H,12,19-21H2,1-2H3,(H,33,36)(H,34,37);(H,6,7)
InChIKeyPKJBHRWNMORUTF-UHFFFAOYSA-N
MW626.68 g/mol
LogP3.85
Rot. Bonds10

About N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25181252) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25181252
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC NameN-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N4O3.C2HF3O2/c1-22(32-2)29(36)33-26(21-23-13-6-3-7-14-23)31(38)35-20-12-19-27(35)30(37)34-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25;3-2(4,5)1(6)7/h3-11,13-18,22,26-28,32H,12,19-21H2,1-2H3,(H,33,36)(H,34,37);(H,6,7)
InChIKeyPKJBHRWNMORUTF-UHFFFAOYSA-N
XLogP3.85
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25181252) is N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKJBHRWNMORUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3.C2HF3O2/c1-22(32-2)29(36)33-26(21-23-13-6-3-7-14-23)31(38)35-20-12-19-27(35)30(37)34-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25;3-2(4,5)1(6)7/h3-11,13-18,22,26-28,32H,12,19-21H2,1-2H3,(H,33,36)(H,34,37);(H,6,7).
What are the key properties of N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.68 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25181252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).