1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C30H40F3N5O5 — CID 51051424

About 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 51051424) has the molecular formula C30H40F3N5O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 51051424
• Molecular Formula: C30H40F3N5O5
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.30
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H39N5O3.C2HF3O2/c1-5-32-16-17-33(28(36)24(19(2)3)30-26(34)20(4)29)23(18-32)27(35)31-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22;3-2(4,5)1(6)7/h6-15,19-20,23-25H,5,16-18,29H2,1-4H3,(H,30,34)(H,31,35);(H,6,7)/t20-,23?,24-;/m0./s1
• InChIKey: ONNYGSDGKIXMFO-QQYHBAQNSA-N
• XLogP: 2.55
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 51051424) is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ONNYGSDGKIXMFO-QQYHBAQNSA-N. The full InChI is InChI=1S/C28H39N5O3.C2HF3O2/c1-5-32-16-17-33(28(36)24(19(2)3)30-26(34)20(4)29)23(18-32)27(35)31-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22;3-2(4,5)1(6)7/h6-15,19-20,23-25H,5,16-18,29H2,1-4H3,(H,30,34)(H,31,35);(H,6,7)/t20-,23?,24-;/m0./s1.

What are the key properties of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.67 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).