(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide

C38H38N6O7 — CID 70941588

About (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide

(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide (PubChem CID 70941588) has the molecular formula C38H38N6O7 and a molecular weight of 690.76 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide
• PubChem CID: 70941588
• Molecular Formula: C38H38N6O7
• Molecular Weight: 690.76 g/mol
• Exact Mass: 690.28
• IUPAC Name: (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide
• SMILES: C[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@H](C)NC(=O)[C@@](C)(O)c4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C38H38N6O7/c1-23(39-35(47)37(3,49)27-11-7-5-8-12-27)31(45)41-29-19-15-25(16-20-29)33-43-44-34(51-33)26-17-21-30(22-18-26)42-32(46)24(2)40-36(48)38(4,50)28-13-9-6-10-14-28/h5-24,49-50H,1-4H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t23-,24-,37-,38-/m0/s1
• InChIKey: XXVMTFBUYXBXJW-XWDGWKTRSA-N
• XLogP: 4.11
• TPSA: 195.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide?

The IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide (CID 70941588) is (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide.

What is the SMILES notation for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide?

The canonical SMILES for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide is C[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@H](C)NC(=O)[C@@](C)(O)c4ccccc4)cc3)o2)cc1.

What is the InChIKey of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide?

The InChIKey is XXVMTFBUYXBXJW-XWDGWKTRSA-N. The full InChI is InChI=1S/C38H38N6O7/c1-23(39-35(47)37(3,49)27-11-7-5-8-12-27)31(45)41-29-19-15-25(16-20-29)33-43-44-34(51-33)26-17-21-30(22-18-26)42-32(46)24(2)40-36(48)38(4,50)28-13-9-6-10-14-28/h5-24,49-50H,1-4H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t23-,24-,37-,38-/m0/s1.

What are the key properties of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide?

(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide has a molecular weight of 690.76 g/mol, XLogP of 4.11, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 70941588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).