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

C29H37F3N4O5 — CID 25199549

IUPACN-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N4O3.C2HF3O2/c1-18(2)23(29-25(32)19(3)28-4)27(34)31-17-11-16-22(31)26(33)30-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-15,18-19,22-24,28H,11,16-17H2,1-4H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeyAVTVYEPNVPJAGM-UHFFFAOYSA-N
MW578.63 g/mol
LogP3.27
Rot. Bonds9

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

N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25199549) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25199549
Molecular FormulaC29H37F3N4O5
Molecular Weight578.63 g/mol
Exact Mass578.27
IUPAC NameN-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N4O3.C2HF3O2/c1-18(2)23(29-25(32)19(3)28-4)27(34)31-17-11-16-22(31)26(33)30-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-15,18-19,22-24,28H,11,16-17H2,1-4H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeyAVTVYEPNVPJAGM-UHFFFAOYSA-N
XLogP3.27
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25199549) is N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AVTVYEPNVPJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C2HF3O2/c1-18(2)23(29-25(32)19(3)28-4)27(34)31-17-11-16-22(31)26(33)30-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-15,18-19,22-24,28H,11,16-17H2,1-4H3,(H,29,32)(H,30,33);(H,6,7).
What are the key properties of N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.63 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25199549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).