(4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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

C37H40ClN7O5S — CID 162638692

About (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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

(4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 162638692) has the molecular formula C37H40ClN7O5S and a molecular weight of 730.29 g/mol. Its IUPAC name is (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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: (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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: 162638692
• Molecular Formula: C37H40ClN7O5S
• Molecular Weight: 730.29 g/mol
• Exact Mass: 729.25
• IUPAC Name: (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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](C)CN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C
• InChI: InChI=1S/C37H40ClN7O5S/c1-18(2)29-35-44-31(21(6)50-35)34(48)39-20(5)15-45(16-27(46)42-30(19(3)4)36-41-26(17-51-36)33(47)43-29)37(49)32-28(22-10-8-7-9-11-22)24-14-23(38)12-13-25(24)40-32/h7-14,17-20,29-30,40H,15-16H2,1-6H3,(H,39,48)(H,42,46)(H,43,47)/t20-,29-,30+/m1/s1
• InChIKey: MNKNFNUMMVJBAB-HJHQTFHHSA-N
• XLogP: 6.46
• TPSA: 162.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.29
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 162638692) is (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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](C)CN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C.

What is the InChIKey of (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 MNKNFNUMMVJBAB-HJHQTFHHSA-N. The full InChI is InChI=1S/C37H40ClN7O5S/c1-18(2)29-35-44-31(21(6)50-35)34(48)39-20(5)15-45(16-27(46)42-30(19(3)4)36-41-26(17-51-36)33(47)43-29)37(49)32-28(22-10-8-7-9-11-22)24-14-23(38)12-13-25(24)40-32/h7-14,17-20,29-30,40H,15-16H2,1-6H3,(H,39,48)(H,42,46)(H,43,47)/t20-,29-,30+/m1/s1.

What are the key properties of (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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?

(4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 730.29 g/mol, XLogP of 6.46, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-13-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-7,11-dimethyl-4,17-di(propan-2-yl)-6-oxa-19-thia-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 162638692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).