methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid

C30H37F3N6O8S — CID 67705271

About methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67705271) has the molecular formula C30H37F3N6O8S and a molecular weight of 698.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 67705271
• Molecular Formula: C30H37F3N6O8S
• Molecular Weight: 698.72 g/mol
• Exact Mass: 698.23
• IUPAC Name: methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)[C@H](CNS(C)(=O)=O)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36N6O6S.C2HF3O2/c1-40-28(37)25(15-31-41(2,38)39)32-26(35)18-33(16-21-9-5-8-20-7-3-4-11-24(20)21)17-23-10-6-12-34(23)27(36)13-22-14-29-19-30-22;3-2(4,5)1(6)7/h3-5,7-9,11,14,19,23,25,31H,6,10,12-13,15-18H2,1-2H3,(H,29,30)(H,32,35);(H,6,7)/t23-,25-;/m0./s1
• InChIKey: FLRQVBNPZWPKCV-CWAVIJBDSA-N
• XLogP: 1.44
• TPSA: 191.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.72
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid (CID 67705271) is methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CNS(C)(=O)=O)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid?

The InChIKey is FLRQVBNPZWPKCV-CWAVIJBDSA-N. The full InChI is InChI=1S/C28H36N6O6S.C2HF3O2/c1-40-28(37)25(15-31-41(2,38)39)32-26(35)18-33(16-21-9-5-8-20-7-3-4-11-24(20)21)17-23-10-6-12-34(23)27(36)13-22-14-29-19-30-22;3-2(4,5)1(6)7/h3-5,7-9,11,14,19,23,25,31H,6,10,12-13,15-18H2,1-2H3,(H,29,30)(H,32,35);(H,6,7)/t23-,25-;/m0./s1.

What are the key properties of methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid?

methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 698.72 g/mol, XLogP of 1.44, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67705271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).