3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H45N5O6S — CID 68955477

About 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68955477) has the molecular formula C37H45N5O6S and a molecular weight of 687.86 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68955477
• Molecular Formula: C37H45N5O6S
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.31
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(C)Oc1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C37H45N5O6S/c1-25(2)48-33-21-32(22-38-23-33)41(4)24-35(43)34(17-27-13-9-7-10-14-27)40-37(45)30-18-29(19-31(20-30)42(5)49(6,46)47)36(44)39-26(3)28-15-11-8-12-16-28/h7-16,18-23,25-26,34-35,43H,17,24H2,1-6H3,(H,39,44)(H,40,45)/t26-,34+,35-/m1/s1
• InChIKey: GRQFXKVCAFIFHZ-PTWIYLDJSA-N
• XLogP: 4.59
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68955477) is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(C)Oc1cncc(N(C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is GRQFXKVCAFIFHZ-PTWIYLDJSA-N. The full InChI is InChI=1S/C37H45N5O6S/c1-25(2)48-33-21-32(22-38-23-33)41(4)24-35(43)34(17-27-13-9-7-10-14-27)40-37(45)30-18-29(19-31(20-30)42(5)49(6,46)47)36(44)39-26(3)28-15-11-8-12-16-28/h7-16,18-23,25-26,34-35,43H,17,24H2,1-6H3,(H,39,44)(H,40,45)/t26-,34+,35-/m1/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 687.86 g/mol, XLogP of 4.59, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yloxy-3-pyridinyl)amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68955477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).