3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C38H45FN6O7S — CID 73426043

About 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 73426043) has the molecular formula C38H45FN6O7S and a molecular weight of 748.88 g/mol. Its IUPAC name is 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 73426043
• Molecular Formula: C38H45FN6O7S
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.31
• IUPAC Name: 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: CC1CN(C(=O)c2cnn(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccc(F)cc4)cc(N(C)S(C)(=O)=O)c3)c2)CC(C)O1
• InChI: InChI=1S/C38H45FN6O7S/c1-24-20-44(21-25(2)52-24)38(49)31-19-40-45(22-31)23-35(46)34(15-27-9-7-6-8-10-27)42-37(48)30-16-29(17-33(18-30)43(4)53(5,50)51)36(47)41-26(3)28-11-13-32(39)14-12-28/h6-14,16-19,22,24-26,34-35,46H,15,20-21,23H2,1-5H3,(H,41,47)(H,42,48)/t24?,25?,26-,34+,35+/m1/s1
• InChIKey: HCFNTCBZNOGPKH-QCEGJUDKSA-N
• XLogP: 3.56
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 73426043) is 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CC1CN(C(=O)c2cnn(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccc(F)cc4)cc(N(C)S(C)(=O)=O)c3)c2)CC(C)O1.

What is the InChIKey of 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is HCFNTCBZNOGPKH-QCEGJUDKSA-N. The full InChI is InChI=1S/C38H45FN6O7S/c1-24-20-44(21-25(2)52-24)38(49)31-19-40-45(22-31)23-35(46)34(15-27-9-7-6-8-10-27)42-37(48)30-16-29(17-33(18-30)43(4)53(5,50)51)36(47)41-26(3)28-11-13-32(39)14-12-28/h6-14,16-19,22,24-26,34-35,46H,15,20-21,23H2,1-5H3,(H,41,47)(H,42,48)/t24?,25?,26-,34+,35+/m1/s1.

What are the key properties of 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 748.88 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 73426043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).