(4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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

C27H37N7O6S — CID 162635125

About (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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 162635125) has the molecular formula C27H37N7O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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: 162635125
• Molecular Formula: C27H37N7O6S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25
• IUPAC Name: (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)[C@H]1CCC(=O)N1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C
• InChI: InChI=1S/C27H37N7O6S/c1-12(2)20-25-33-22(15(6)40-25)24(38)28-14(5)9-34(27(39)16-7-8-18(35)29-16)10-19(36)31-21(13(3)4)26-30-17(11-41-26)23(37)32-20/h11-14,16,20-21H,7-10H2,1-6H3,(H,28,38)(H,29,35)(H,31,36)(H,32,37)/t14-,16-,20-,21+/m1/s1
• InChIKey: VVUXCOCCRGBVEK-XQJRBRMLSA-N
• XLogP: 1.62
• TPSA: 175.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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 162635125) is (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)[C@H]1CCC(=O)N1)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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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 VVUXCOCCRGBVEK-XQJRBRMLSA-N. The full InChI is InChI=1S/C27H37N7O6S/c1-12(2)20-25-33-22(15(6)40-25)24(38)28-14(5)9-34(27(39)16-7-8-18(35)29-16)10-19(36)31-21(13(3)4)26-30-17(11-41-26)23(37)32-20/h11-14,16,20-21H,7-10H2,1-6H3,(H,28,38)(H,29,35)(H,31,36)(H,32,37)/t14-,16-,20-,21+/m1/s1.

What are the key properties of (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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 587.70 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-7,11-dimethyl-13-[(2R)-5-oxopyrrolidine-2-carbonyl]-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 162635125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).