(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide

C30H44N4O4 — CID 123230352

About (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide

(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide (PubChem CID 123230352) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide.

Molecular Properties

• Compound Name: (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
• PubChem CID: 123230352
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
• SMILES: CNC(=O)[C@H](CCCCNC(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC
• InChI: InChI=1S/C30H44N4O4/c1-21(2)33-17-9-8-12-24(29(37)32-4)20-28(36)26(18-23-13-15-25(35)16-14-23)34-30(38)27(31-3)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,21,24,26-27,31,33,35H,8-9,12,17-20H2,1-4H3,(H,32,37)(H,34,38)/t24-,26+,27+/m1/s1
• InChIKey: JVZJFNUUSSMZAL-STXQHDJLSA-N
• XLogP: 2.74
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The IUPAC name of (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide (CID 123230352) is (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide.

What is the SMILES notation for (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The canonical SMILES for (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide is CNC(=O)[C@H](CCCCNC(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC.

What is the InChIKey of (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The InChIKey is JVZJFNUUSSMZAL-STXQHDJLSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-21(2)33-17-9-8-12-24(29(37)32-4)20-28(36)26(18-23-13-15-25(35)16-14-23)34-30(38)27(31-3)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,21,24,26-27,31,33,35H,8-9,12,17-20H2,1-4H3,(H,32,37)(H,34,38)/t24-,26+,27+/m1/s1.

What are the key properties of (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide has a molecular weight of 524.71 g/mol, XLogP of 2.74, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide is sourced from PubChem (CID 123230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).