(2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

C35H48N6O7S — CID 138507299

About (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (PubChem CID 138507299) has the molecular formula C35H48N6O7S and a molecular weight of 696.87 g/mol. Its IUPAC name is (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
• PubChem CID: 138507299
• Molecular Formula: C35H48N6O7S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.33
• IUPAC Name: (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)CCN(S(=O)(=O)CC2CC2)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C35H48N6O7S/c1-22(2)32-33(43)36-23(3)34(44)41-18-7-9-29(39-41)35(45)48-24(4)28-15-14-27-13-12-25(20-30(27)37-28)8-5-6-17-40(19-16-31(42)38-32)49(46,47)21-26-10-11-26/h5,8,12-15,20,22-24,26,29,32,39H,6-7,9-11,16-19,21H2,1-4H3,(H,36,43)(H,38,42)/b8-5+/t23-,24+,29-,32-/m0/s1
• InChIKey: KFQRAZOQUWLWDT-LXMKDYSWSA-N
• XLogP: 2.83
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (CID 138507299) is (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)CCN(S(=O)(=O)CC2CC2)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?

The InChIKey is KFQRAZOQUWLWDT-LXMKDYSWSA-N. The full InChI is InChI=1S/C35H48N6O7S/c1-22(2)32-33(43)36-23(3)34(44)41-18-7-9-29(39-41)35(45)48-24(4)28-15-14-27-13-12-25(20-30(27)37-28)8-5-6-17-40(19-16-31(42)38-32)49(46,47)21-26-10-11-26/h5,8,12-15,20,22-24,26,29,32,39H,6-7,9-11,16-19,21H2,1-4H3,(H,36,43)(H,38,42)/b8-5+/t23-,24+,29-,32-/m0/s1.

What are the key properties of (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone has a molecular weight of 696.87 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 138507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).