(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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

C30H39N7O7S2 — CID 166616968

About (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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 166616968) has the molecular formula C30H39N7O7S2 and a molecular weight of 673.82 g/mol. Its IUPAC name is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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: 166616968
• Molecular Formula: C30H39N7O7S2
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.24
• IUPAC Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(S(=O)(=O)N1CCOCC1)CC(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C30H39N7O7S2/c1-18(2)25-29-35-26(20(4)44-29)28(40)31-19(3)30-33-23(17-45-30)27(39)32-22(14-21-8-6-5-7-9-21)15-37(16-24(38)34-25)46(41,42)36-10-12-43-13-11-36/h5-9,17-19,22,25H,10-16H2,1-4H3,(H,31,40)(H,32,39)(H,34,38)/t19-,22-,25+/m1/s1
• InChIKey: OPIXPKKFCXTJDZ-QNIAMRLHSA-N
• XLogP: 1.98
• TPSA: 176.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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 166616968) is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(S(=O)(=O)N1CCOCC1)CC(=O)N[C@H]2C(C)C.

What is the InChIKey of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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 OPIXPKKFCXTJDZ-QNIAMRLHSA-N. The full InChI is InChI=1S/C30H39N7O7S2/c1-18(2)25-29-35-26(20(4)44-29)28(40)31-19(3)30-33-23(17-45-30)27(39)32-22(14-21-8-6-5-7-9-21)15-37(16-24(38)34-25)46(41,42)36-10-12-43-13-11-36/h5-9,17-19,22,25H,10-16H2,1-4H3,(H,31,40)(H,32,39)(H,34,38)/t19-,22-,25+/m1/s1.

What are the key properties of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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 673.82 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-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 166616968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).