N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C27H33F3N4O6 — CID 21222174

IUPACN-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O4.C2HF3O2/c1-25(2,26)24(32)28-21(17-33-16-18-9-5-3-6-10-18)23(31)29-14-13-20(15-29)27-22(30)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-21H,13-17,26H2,1-2H3,(H,27,30)(H,28,32);(H,6,7)
InChIKeyFUOPHCMPICNHPC-UHFFFAOYSA-N
MW566.58 g/mol
LogP2.09
Rot. Bonds9

About N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 21222174) has the molecular formula C27H33F3N4O6 and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID21222174
Molecular FormulaC27H33F3N4O6
Molecular Weight566.58 g/mol
Exact Mass566.24
IUPAC NameN-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O4.C2HF3O2/c1-25(2,26)24(32)28-21(17-33-16-18-9-5-3-6-10-18)23(31)29-14-13-20(15-29)27-22(30)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-21H,13-17,26H2,1-2H3,(H,27,30)(H,28,32);(H,6,7)
InChIKeyFUOPHCMPICNHPC-UHFFFAOYSA-N
XLogP2.09
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 21222174) is N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(NC(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FUOPHCMPICNHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4.C2HF3O2/c1-25(2,26)24(32)28-21(17-33-16-18-9-5-3-6-10-18)23(31)29-14-13-20(15-29)27-22(30)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-21H,13-17,26H2,1-2H3,(H,27,30)(H,28,32);(H,6,7).
What are the key properties of N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.58 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21222174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).