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

C37H48N4O5 — CID 46783790

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

(2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide (PubChem CID 46783790) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide
• PubChem CID: 46783790
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1
• InChI: InChI=1S/C37H48N4O5/c1-25(2)33(41-20-12-19-38-24-41)37(45)40-31(22-29-17-9-6-10-18-29)35(44)34(43)30(21-28-15-7-5-8-16-28)39-32(42)23-46-36-26(3)13-11-14-27(36)4/h5-11,13-18,25,30-31,33-34,38,43H,12,19-24H2,1-4H3,(H,39,42)(H,40,45)/t30-,31?,33-,34-/m0/s1
• InChIKey: ZPNNSMMTNANTMX-YAEAUZKDSA-N
• XLogP: 3.34
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide (CID 46783790) is (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide.

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

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

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

The InChIKey is ZPNNSMMTNANTMX-YAEAUZKDSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-25(2)33(41-20-12-19-38-24-41)37(45)40-31(22-29-17-9-6-10-18-29)35(44)34(43)30(21-28-15-7-5-8-16-28)39-32(42)23-46-36-26(3)13-11-14-27(36)4/h5-11,13-18,25,30-31,33-34,38,43H,12,19-24H2,1-4H3,(H,39,42)(H,40,45)/t30-,31?,33-,34-/m0/s1.

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

(2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide has a molecular weight of 628.81 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 46783790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).