methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid

C32H43F3N4O6S — CID 67705193

About methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid

methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid (PubChem CID 67705193) has the molecular formula C32H43F3N4O6S and a molecular weight of 668.78 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 67705193
• Molecular Formula: C32H43F3N4O6S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.29
• IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)C1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H42N4O4S.C2HF3O2/c1-38-30(37)27(14-18-39-2)32-28(35)21-33(19-24-9-5-8-22-7-3-4-11-26(22)24)20-25-10-6-17-34(25)29(36)23-12-15-31-16-13-23;3-2(4,5)1(6)7/h3-5,7-9,11,23,25,27,31H,6,10,12-21H2,1-2H3,(H,32,35);(H,6,7)/t25-,27-;/m0./s1
• InChIKey: HWEHEXJDUUCTAR-IFYQUOOLSA-N
• XLogP: 3.68
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid (CID 67705193) is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)C1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The InChIKey is HWEHEXJDUUCTAR-IFYQUOOLSA-N. The full InChI is InChI=1S/C30H42N4O4S.C2HF3O2/c1-38-30(37)27(14-18-39-2)32-28(35)21-33(19-24-9-5-8-22-7-3-4-11-26(22)24)20-25-10-6-17-34(25)29(36)23-12-15-31-16-13-23;3-2(4,5)1(6)7/h3-5,7-9,11,23,25,27,31H,6,10,12-21H2,1-2H3,(H,32,35);(H,6,7)/t25-,27-;/m0./s1.

What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?

methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 668.78 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67705193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).