(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

C31H44N4O7 — CID 137349446

About (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 137349446) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 137349446
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(C)(C)O)cc1
• InChI: InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1
• InChIKey: JDPKNDJAIBLVBS-BZACYDOXSA-N
• XLogP: 0.42
• TPSA: 149.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 137349446) is (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(C)(C)O)cc1.

What is the InChIKey of (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The InChIKey is JDPKNDJAIBLVBS-BZACYDOXSA-N. The full InChI is InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 584.71 g/mol, XLogP of 0.42, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 137349446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).