(4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C37H39N7O6S — CID 162634799

About (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 162634799) has the molecular formula C37H39N7O6S and a molecular weight of 709.83 g/mol. Its IUPAC name is (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 162634799
• Molecular Formula: C37H39N7O6S
• Molecular Weight: 709.83 g/mol
• Exact Mass: 709.27
• IUPAC Name: (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)Cc1csc(-c3ccccc3)n1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C
• InChI: InChI=1S/C37H39N7O6S/c1-21(2)15-27-36-42-29(19-49-36)33(47)38-22(3)35-43-32(23(4)50-35)34(48)41-28(24-11-7-5-8-12-24)17-44(18-30(45)40-27)31(46)16-26-20-51-37(39-26)25-13-9-6-10-14-25/h5-14,19-22,27-28H,15-18H2,1-4H3,(H,38,47)(H,40,45)(H,41,48)/t22-,27+,28+/m0/s1
• InChIKey: YXQIUHPOMSLDNG-XDAJTCOGSA-N
• XLogP: 5.34
• TPSA: 172.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.83
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 162634799) is (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)Cc1csc(-c3ccccc3)n1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C.

What is the InChIKey of (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is YXQIUHPOMSLDNG-XDAJTCOGSA-N. The full InChI is InChI=1S/C37H39N7O6S/c1-21(2)15-27-36-42-29(19-49-36)33(47)38-22(3)35-43-32(23(4)50-35)34(48)41-28(24-11-7-5-8-12-24)17-44(18-30(45)40-27)31(46)16-26-20-51-37(39-26)25-13-9-6-10-14-25/h5-14,19-22,27-28H,15-18H2,1-4H3,(H,38,47)(H,40,45)(H,41,48)/t22-,27+,28+/m0/s1.

What are the key properties of (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 709.83 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 162634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).