sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate

C52H73F3N5NaO10 — CID 86698261

About sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate

sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate (PubChem CID 86698261) has the molecular formula C52H73F3N5NaO10 and a molecular weight of 1008.16 g/mol. Its IUPAC name is sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate
• PubChem CID: 86698261
• Molecular Formula: C52H73F3N5NaO10
• Molecular Weight: 1008.16 g/mol
• Exact Mass: 1007.52
• IUPAC Name: sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cccc2ccccc12)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C([O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/C50H73N5O8.C2HF3O2.Na/c1-12-33(6)45(54(9)49(59)44(32(4)5)53-48(58)43(51-8)31(2)3)41(61-10)29-42(56)55-27-19-26-40(55)46(62-11)34(7)47(57)52-39(28-35-20-14-13-15-21-35)50(60)63-30-37-24-18-23-36-22-16-17-25-38(36)37;3-2(4,5)1(6)7;/h13-18,20-25,31-34,39-41,43-46,51H,12,19,26-30H2,1-11H3,(H,52,57)(H,53,58);(H,6,7);/q;;+1/p-1/t33-,34+,39-,40-,41+,43-,44-,45-,46+;;/m0../s1
• InChIKey: NJQXNLSZCWETCW-RGRQIXIZSA-M
• XLogP: 2.22
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.16
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate?

The IUPAC name of sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate (CID 86698261) is sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate?

The canonical SMILES for sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cccc2ccccc12)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C([O-])C(F)(F)F.[Na+].

What is the InChIKey of sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate?

The InChIKey is NJQXNLSZCWETCW-RGRQIXIZSA-M. The full InChI is InChI=1S/C50H73N5O8.C2HF3O2.Na/c1-12-33(6)45(54(9)49(59)44(32(4)5)53-48(58)43(51-8)31(2)3)41(61-10)29-42(56)55-27-19-26-40(55)46(62-11)34(7)47(57)52-39(28-35-20-14-13-15-21-35)50(60)63-30-37-24-18-23-36-22-16-17-25-38(36)37;3-2(4,5)1(6)7;/h13-18,20-25,31-34,39-41,43-46,51H,12,19,26-30H2,1-11H3,(H,52,57)(H,53,58);(H,6,7);/q;;+1/p-1/t33-,34+,39-,40-,41+,43-,44-,45-,46+;;/m0../s1.

What are the key properties of sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate?

sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate has a molecular weight of 1008.16 g/mol, XLogP of 2.22, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;naphthalen-1-ylmethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 86698261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).