(2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide

C29H38N4O3S — CID 51355882

About (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide

(2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 51355882) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide
• PubChem CID: 51355882
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide
• SMILES: CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)Cc2cscn2)NC(=O)[C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C29H38N4O3S/c1-4-8-20(2)17-36-25-13-11-23(12-14-25)27(33-28(34)21(3)22-9-6-5-7-10-22)16-31-29(35)26(30)15-24-18-37-19-32-24/h5-7,9-14,18-21,26-27H,4,8,15-17,30H2,1-3H3,(H,31,35)(H,33,34)/t20?,21-,26+,27-/m0/s1
• InChIKey: DXFFMIVIHBIATK-BHASUOPCSA-N
• XLogP: 4.61
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide?

The IUPAC name of (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide (CID 51355882) is (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide?

The canonical SMILES for (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide is CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)Cc2cscn2)NC(=O)[C@@H](C)c2ccccc2)cc1.

What is the InChIKey of (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide?

The InChIKey is DXFFMIVIHBIATK-BHASUOPCSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-4-8-20(2)17-36-25-13-11-23(12-14-25)27(33-28(34)21(3)22-9-6-5-7-10-22)16-31-29(35)26(30)15-24-18-37-19-32-24/h5-7,9-14,18-21,26-27H,4,8,15-17,30H2,1-3H3,(H,31,35)(H,33,34)/t20?,21-,26+,27-/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide?

(2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 522.72 g/mol, XLogP of 4.61, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 51355882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).