(2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

C37H48N4O7 — CID 101161866

About (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

(2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (PubChem CID 101161866) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• PubChem CID: 101161866
• Molecular Formula: C37H48N4O7
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• SMILES: COc1cc(OC)cc(OCC(=O)N[C@H](Cc2ccccc2)[C@H](O)C[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N2CCCNC2=O)c1
• InChI: InChI=1S/C37H48N4O7/c1-25(2)35(41-17-11-16-38-37(41)45)36(44)39-28(18-26-12-7-5-8-13-26)20-33(42)32(19-27-14-9-6-10-15-27)40-34(43)24-48-31-22-29(46-3)21-30(23-31)47-4/h5-10,12-15,21-23,25,28,32-33,35,42H,11,16-20,24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t28-,32-,33-,35-/m1/s1
• InChIKey: LOOVADDUFTWQJQ-CEEZKUQMSA-N
• XLogP: 3.73
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?

The IUPAC name of (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (CID 101161866) is (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.

What is the SMILES notation for (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?

The canonical SMILES for (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is COc1cc(OC)cc(OCC(=O)N[C@H](Cc2ccccc2)[C@H](O)C[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N2CCCNC2=O)c1.

What is the InChIKey of (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?

The InChIKey is LOOVADDUFTWQJQ-CEEZKUQMSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-25(2)35(41-17-11-16-38-37(41)45)36(44)39-28(18-26-12-7-5-8-13-26)20-33(42)32(19-27-14-9-6-10-15-27)40-34(43)24-48-31-22-29(46-3)21-30(23-31)47-4/h5-10,12-15,21-23,25,28,32-33,35,42H,11,16-20,24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t28-,32-,33-,35-/m1/s1.

What are the key properties of (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?

(2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide has a molecular weight of 660.81 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 101161866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).