(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide

C38H45N5O5S — CID 154665656

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide (PubChem CID 154665656) has the molecular formula C38H45N5O5S and a molecular weight of 683.88 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide
• PubChem CID: 154665656
• Molecular Formula: C38H45N5O5S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.31
• IUPAC Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cncs1)N1CCCNC1=O
• InChI: InChI=1S/C38H45N5O5S/c1-26-11-9-12-27(2)36(26)48-24-35(45)42-32(20-29-15-7-4-8-16-29)34(44)21-30(19-28-13-5-3-6-14-28)41-37(46)33(22-31-23-39-25-49-31)43-18-10-17-40-38(43)47/h3-9,11-16,23,25,30,32-34,44H,10,17-22,24H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)/t30-,32-,33-,34-/m0/s1
• InChIKey: WWKQGCPWEOQDGE-DYTOPAQESA-N
• XLogP: 4.37
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide?

The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide (CID 154665656) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide.

What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide?

The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cncs1)N1CCCNC1=O.

What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide?

The InChIKey is WWKQGCPWEOQDGE-DYTOPAQESA-N. The full InChI is InChI=1S/C38H45N5O5S/c1-26-11-9-12-27(2)36(26)48-24-35(45)42-32(20-29-15-7-4-8-16-29)34(44)21-30(19-28-13-5-3-6-14-28)41-37(46)33(22-31-23-39-25-49-31)43-18-10-17-40-38(43)47/h3-9,11-16,23,25,30,32-34,44H,10,17-22,24H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)/t30-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide?

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide has a molecular weight of 683.88 g/mol, XLogP of 4.37, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 154665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).