(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide

C27H36N4O6 — CID 158113566

About (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide

(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide (PubChem CID 158113566) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide
• PubChem CID: 158113566
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide
• SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
• InChI: InChI=1S/C27H36N4O6/c1-18(30-26(36)22(28)16-20-8-10-21(33)11-9-20)24(34)12-13-25(35)31(2)23(27(37)29-14-15-32)17-19-6-4-3-5-7-19/h3-11,18,22-23,32-33H,12-17,28H2,1-2H3,(H,29,37)(H,30,36)/t18-,22+,23+/m1/s1
• InChIKey: FQSPKHQQIOQMAW-LEOXJPRUSA-N
• XLogP: 0.29
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide?

The IUPAC name of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide (CID 158113566) is (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide.

What is the SMILES notation for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide?

The canonical SMILES for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO.

What is the InChIKey of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide?

The InChIKey is FQSPKHQQIOQMAW-LEOXJPRUSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-18(30-26(36)22(28)16-20-8-10-21(33)11-9-20)24(34)12-13-25(35)31(2)23(27(37)29-14-15-32)17-19-6-4-3-5-7-19/h3-11,18,22-23,32-33H,12-17,28H2,1-2H3,(H,29,37)(H,30,36)/t18-,22+,23+/m1/s1.

What are the key properties of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide?

(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide has a molecular weight of 512.61 g/mol, XLogP of 0.29, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide is sourced from PubChem (CID 158113566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).