(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide

C26H43N3O3 — CID 135219581

About (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide

(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide (PubChem CID 135219581) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide
• PubChem CID: 135219581
• Molecular Formula: C26H43N3O3
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.33
• IUPAC Name: (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide
• SMILES: CC[C@H](C)[C@@H](CCC(=O)N1CCC[C@H]1C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)NC
• InChI: InChI=1S/C26H43N3O3/c1-6-18(2)23(27-5)14-15-24(30)29-16-10-13-22(29)17-19(3)26(32)28-20(4)25(31)21-11-8-7-9-12-21/h7-9,11-12,18-20,22-23,25,27,31H,6,10,13-17H2,1-5H3,(H,28,32)/t18-,19+,20+,22-,23+,25+/m0/s1
• InChIKey: BBNVXQLZEIMQJN-NEJKQHAOSA-N
• XLogP: 3.66
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide?

The IUPAC name of (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide (CID 135219581) is (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide.

What is the SMILES notation for (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide?

The canonical SMILES for (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide is CC[C@H](C)[C@@H](CCC(=O)N1CCC[C@H]1C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)NC.

What is the InChIKey of (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide?

The InChIKey is BBNVXQLZEIMQJN-NEJKQHAOSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-6-18(2)23(27-5)14-15-24(30)29-16-10-13-22(29)17-19(3)26(32)28-20(4)25(31)21-11-8-7-9-12-21/h7-9,11-12,18-20,22-23,25,27,31H,6,10,13-17H2,1-5H3,(H,28,32)/t18-,19+,20+,22-,23+,25+/m0/s1.

What are the key properties of (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide?

(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide has a molecular weight of 445.65 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 135219581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).