(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid

C24H31F3N4O5 — CID 46916243

IUPAC(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O3.C2HF3O2/c1-13(2)19(26-20(27)14(3)23-5)22(29)24-15(4)21(28)25-18-12-8-10-16-9-6-7-11-17(16)18;3-2(4,5)1(6)7/h6-15,19,23H,1-5H3,(H,24,29)(H,25,28)(H,26,27);(H,6,7)/t14-,15-,19-;/m0./s1
InChIKeyFSNZVDFPHJSONN-DOPHYNLBSA-N
MW512.53 g/mol
LogP2.66
Rot. Bonds8

About (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid

(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 46916243) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID46916243
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O3.C2HF3O2/c1-13(2)19(26-20(27)14(3)23-5)22(29)24-15(4)21(28)25-18-12-8-10-16-9-6-7-11-17(16)18;3-2(4,5)1(6)7/h6-15,19,23H,1-5H3,(H,24,29)(H,25,28)(H,26,27);(H,6,7)/t14-,15-,19-;/m0./s1
InChIKeyFSNZVDFPHJSONN-DOPHYNLBSA-N
XLogP2.66
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid (CID 46916243) is (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSNZVDFPHJSONN-DOPHYNLBSA-N. The full InChI is InChI=1S/C22H30N4O3.C2HF3O2/c1-13(2)19(26-20(27)14(3)23-5)22(29)24-15(4)21(28)25-18-12-8-10-16-9-6-7-11-17(16)18;3-2(4,5)1(6)7/h6-15,19,23H,1-5H3,(H,24,29)(H,25,28)(H,26,27);(H,6,7)/t14-,15-,19-;/m0./s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid?
(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46916243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).