N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

C91H108ClF3N8O12S2 — CID 162098005

About N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 162098005) has the molecular formula C91H108ClF3N8O12S2 and a molecular weight of 1662.49 g/mol. Its IUPAC name is N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 162098005
• Molecular Formula: C91H108ClF3N8O12S2
• Molecular Weight: 1662.49 g/mol
• Exact Mass: 1660.72
• IUPAC Name: N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)C[C@@H](Cc2ccccc2)C[C@H](O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(C(C)C)N1CCCNC1=O)Cc1ccccc1.O=C1Cc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
• InChI: InChI=1S/C38H49N5O5S2.C38H49N3O5.C15H10ClF3O2/c1-25(2)35(42-37(46)43(5)21-30-23-49-36(40-30)26(3)4)34(45)19-29(16-27-12-8-6-9-13-27)18-33(44)32(17-28-14-10-7-11-15-28)41-38(47)48-22-31-20-39-24-50-31;1-26(2)36(41-20-12-19-39-38(41)45)34(43)24-31(21-29-15-7-5-8-16-29)23-33(42)32(22-30-17-9-6-10-18-30)40-35(44)25-46-37-27(3)13-11-14-28(37)4;16-11-4-3-10-7-13(20)21-14(12(10)8-11,15(17,18)19)6-5-9-1-2-9/h6-15,20,23-26,29,32-33,35,44H,16-19,21-22H2,1-5H3,(H,41,47)(H,42,46);5-11,13-18,26,31-33,36,42H,12,19-25H2,1-4H3,(H,39,45)(H,40,44);3-4,8-9H,1-2,7H2/t29-,32?,33-,35-;;/m0../s1
• InChIKey: ZEMUXHBWZOYKHC-DGSOQZTHSA-N
• XLogP: 16.02
• TPSA: 268.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.49
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The IUPAC name of N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (CID 162098005) is N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

What is the SMILES notation for N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The canonical SMILES for N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)C[C@@H](Cc2ccccc2)C[C@H](O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(C(C)C)N1CCCNC1=O)Cc1ccccc1.O=C1Cc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1.

What is the InChIKey of N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The InChIKey is ZEMUXHBWZOYKHC-DGSOQZTHSA-N. The full InChI is InChI=1S/C38H49N5O5S2.C38H49N3O5.C15H10ClF3O2/c1-25(2)35(42-37(46)43(5)21-30-23-49-36(40-30)26(3)4)34(45)19-29(16-27-12-8-6-9-13-27)18-33(44)32(17-28-14-10-7-11-15-28)41-38(47)48-22-31-20-39-24-50-31;1-26(2)36(41-20-12-19-39-38(41)45)34(43)24-31(21-29-15-7-5-8-16-29)23-33(42)32(22-30-17-9-6-10-18-30)40-35(44)25-46-37-27(3)13-11-14-28(37)4;16-11-4-3-10-7-13(20)21-14(12(10)8-11,15(17,18)19)6-5-9-1-2-9/h6-15,20,23-26,29,32-33,35,44H,16-19,21-22H2,1-5H3,(H,41,47)(H,42,46);5-11,13-18,26,31-33,36,42H,12,19-25H2,1-4H3,(H,39,45)(H,40,44);3-4,8-9H,1-2,7H2/t29-,32?,33-,35-;;/m0../s1.

What are the key properties of N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 1662.49 g/mol, XLogP of 16.02, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;7-chloro-1-(2-cyclopropylethynyl)-1-(trifluoromethyl)-4H-isochromen-3-one;1,3-thiazol-5-ylmethyl N-[(3S,5S,8S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 162098005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).