(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide

C34H52N6O6 — CID 129093463

About (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide

(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide (PubChem CID 129093463) has the molecular formula C34H52N6O6 and a molecular weight of 640.83 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide
• PubChem CID: 129093463
• Molecular Formula: C34H52N6O6
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.39
• IUPAC Name: (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide
• 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)CNc1ncccn1
• InChI: InChI=1S/C34H52N6O6/c1-8-22(2)30(39(5)29(42)21-37-34-35-17-13-18-36-34)27(45-6)20-28(41)40-19-12-16-26(40)32(46-7)23(3)33(44)38-24(4)31(43)25-14-10-9-11-15-25/h9-11,13-15,17-18,22-24,26-27,30-32,43H,8,12,16,19-21H2,1-7H3,(H,38,44)(H,35,36,37)/t22-,23+,24+,26-,27+,30-,31+,32+/m0/s1
• InChIKey: AKNIKRJFUGJFIA-IEURSGPGSA-N
• XLogP: 3.05
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide?

The IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide (CID 129093463) is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide.

What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide?

The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)CNc1ncccn1.

What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide?

The InChIKey is AKNIKRJFUGJFIA-IEURSGPGSA-N. The full InChI is InChI=1S/C34H52N6O6/c1-8-22(2)30(39(5)29(42)21-37-34-35-17-13-18-36-34)27(45-6)20-28(41)40-19-12-16-26(40)32(46-7)23(3)33(44)38-24(4)31(43)25-14-10-9-11-15-25/h9-11,13-15,17-18,22-24,26-27,30-32,43H,8,12,16,19-21H2,1-7H3,(H,38,44)(H,35,36,37)/t22-,23+,24+,26-,27+,30-,31+,32+/m0/s1.

What are the key properties of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide?

(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide has a molecular weight of 640.83 g/mol, XLogP of 3.05, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-(pyrimidin-2-ylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 129093463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).