(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide

C32H42N4O8 — CID 144719389

About (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide (PubChem CID 144719389) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide
• PubChem CID: 144719389
• Molecular Formula: C32H42N4O8
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.30
• IUPAC Name: (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide
• SMILES: COc1cc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C2CCOC2)ccc1O
• InChI: InChI=1S/C32H42N4O8/c1-21(33-29(38)19-36-11-14-43-15-12-36)31(40)35-26(17-23-8-9-27(37)28(18-23)42-2)32(41)34-25(16-22-6-4-3-5-7-22)30(39)24-10-13-44-20-24/h3-9,18,21,24-26,37H,10-17,19-20H2,1-2H3,(H,33,38)(H,34,41)(H,35,40)/t21-,24?,25-,26-/m0/s1
• InChIKey: XZYKUNDXZNMOQO-GLMUFQRRSA-N
• XLogP: 0.60
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide?

The IUPAC name of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide (CID 144719389) is (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide is COc1cc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C2CCOC2)ccc1O.

What is the InChIKey of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide?

The InChIKey is XZYKUNDXZNMOQO-GLMUFQRRSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-21(33-29(38)19-36-11-14-43-15-12-36)31(40)35-26(17-23-8-9-27(37)28(18-23)42-2)32(41)34-25(16-22-6-4-3-5-7-22)30(39)24-10-13-44-20-24/h3-9,18,21,24-26,37H,10-17,19-20H2,1-2H3,(H,33,38)(H,34,41)(H,35,40)/t21-,24?,25-,26-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide?

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide has a molecular weight of 610.71 g/mol, XLogP of 0.60, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 144719389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).