(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C27H42N2O6 — CID 71111448

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71111448) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 71111448
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C27H42N2O6/c1-6-18(2)15-21(34-4)17-24(30)29-14-10-13-23(29)25(35-5)19(3)26(31)28-22(27(32)33)16-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-23,25H,6,10,13-17H2,1-5H3,(H,28,31)(H,32,33)/t18-,19+,21-,22-,23-,25+/m0/s1
• InChIKey: IHRJKNPYVVUUEG-QSUKEIDSSA-N
• XLogP: 3.28
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 71111448) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IHRJKNPYVVUUEG-QSUKEIDSSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-18(2)15-21(34-4)17-24(30)29-14-10-13-23(29)25(35-5)19(3)26(31)28-22(27(32)33)16-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-23,25H,6,10,13-17H2,1-5H3,(H,28,31)(H,32,33)/t18-,19+,21-,22-,23-,25+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 490.64 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).