(2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid

C39H65N5O8 — CID 170194970

About (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid

(2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 170194970) has the molecular formula C39H65N5O8 and a molecular weight of 731.98 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 170194970
• Molecular Formula: C39H65N5O8
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.48
• IUPAC Name: (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C39H65N5O8/c1-23(2)32(40-8)37(47)42-33(24(3)4)38(48)43(9)34(25(5)6)30(51-10)21-31(45)44-19-15-18-29(44)35(52-11)26(7)36(46)41-22-28(39(49)50)20-27-16-13-12-14-17-27/h12-14,16-17,23-26,28-30,32-35,40H,15,18-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t26-,28-,29+,30-,32+,33+,34+,35-/m1/s1
• InChIKey: OGDDNCYZLOZLSQ-WQZXIGPVSA-N
• XLogP: 2.96
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (CID 170194970) is (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C.

What is the InChIKey of (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is OGDDNCYZLOZLSQ-WQZXIGPVSA-N. The full InChI is InChI=1S/C39H65N5O8/c1-23(2)32(40-8)37(47)42-33(24(3)4)38(48)43(9)34(25(5)6)30(51-10)21-31(45)44-19-15-18-29(44)35(52-11)26(7)36(46)41-22-28(39(49)50)20-27-16-13-12-14-17-27/h12-14,16-17,23-26,28-30,32-35,40H,15,18-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t26-,28-,29+,30-,32+,33+,34+,35-/m1/s1.

What are the key properties of (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

(2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 731.98 g/mol, XLogP of 2.96, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 170194970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).