(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid

C39H67N5O8S — CID 122494680

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 122494680) has the molecular formula C39H67N5O8S and a molecular weight of 766.06 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid
• PubChem CID: 122494680
• Molecular Formula: C39H67N5O8S
• Molecular Weight: 766.06 g/mol
• Exact Mass: 765.47
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C(C)[C@@H](C)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H67N5O8S/c1-14-23(6)34(43(11)38(48)33(22(4)5)42-37(47)32(40-10)21(2)3)30(51-12)20-31(45)44-26(9)24(7)18-29(44)35(52-13)25(8)36(46)41-28(39(49)50)19-27-16-15-17-53-27/h15-17,21-26,28-30,32-35,40H,14,18-20H2,1-13H3,(H,41,46)(H,42,47)(H,49,50)/t23-,24-,25+,26?,28-,29-,30+,32-,33-,34-,35+/m0/s1
• InChIKey: WKVNDDGNDUSOEV-BWZNTECYSA-N
• XLogP: 3.80
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.06
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 122494680) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C(C)[C@@H](C)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid?

The InChIKey is WKVNDDGNDUSOEV-BWZNTECYSA-N. The full InChI is InChI=1S/C39H67N5O8S/c1-14-23(6)34(43(11)38(48)33(22(4)5)42-37(47)32(40-10)21(2)3)30(51-12)20-31(45)44-26(9)24(7)18-29(44)35(52-13)25(8)36(46)41-28(39(49)50)19-27-16-15-17-53-27/h15-17,21-26,28-30,32-35,40H,14,18-20H2,1-13H3,(H,41,46)(H,42,47)(H,49,50)/t23-,24-,25+,26?,28-,29-,30+,32-,33-,34-,35+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 766.06 g/mol, XLogP of 3.80, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 122494680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).