(2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide

C28H46N2O5 — CID 146481045

About (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide

(2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide (PubChem CID 146481045) has the molecular formula C28H46N2O5 and a molecular weight of 490.69 g/mol. Its IUPAC name is (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide
• PubChem CID: 146481045
• Molecular Formula: C28H46N2O5
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.34
• IUPAC Name: (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide
• SMILES: CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1C[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
• InChI: InChI=1S/C28H46N2O5/c1-7-19(2)16-24(34-5)18-26(31)30-15-11-14-23(30)17-25(35-6)20(3)28(33)29-21(4)27(32)22-12-9-8-10-13-22/h8-10,12-13,19-21,23-25,27,32H,7,11,14-18H2,1-6H3,(H,29,33)/t19-,20+,21+,23-,24-,25-,27+/m0/s1
• InChIKey: ROJPSVNNLDFKSW-OETCMUBVSA-N
• XLogP: 4.10
• TPSA: 88.10 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	490.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide?

The IUPAC name of (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide (CID 146481045) is (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide is CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1C[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC.

What is the InChIKey of (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide?

The InChIKey is ROJPSVNNLDFKSW-OETCMUBVSA-N. The full InChI is InChI=1S/C28H46N2O5/c1-7-19(2)16-24(34-5)18-26(31)30-15-11-14-23(30)17-25(35-6)20(3)28(33)29-21(4)27(32)22-12-9-8-10-13-22/h8-10,12-13,19-21,23-25,27,32H,7,11,14-18H2,1-6H3,(H,29,33)/t19-,20+,21+,23-,24-,25-,27+/m0/s1.

What are the key properties of (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide?

(2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide has a molecular weight of 490.69 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 146481045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).