(3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide

C42H50N6O8S — CID 52917145

About (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide

(3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide (PubChem CID 52917145) has the molecular formula C42H50N6O8S and a molecular weight of 798.96 g/mol. Its IUPAC name is (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide.

Molecular Properties

• Compound Name: (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide
• PubChem CID: 52917145
• Molecular Formula: C42H50N6O8S
• Molecular Weight: 798.96 g/mol
• Exact Mass: 798.34
• IUPAC Name: (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide
• SMILES: CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2OC2CN3CC2C(=O)NC2(C(=O)NS(=O)(=O)C4CC4)CC2/C=C\CCCCCC(NC(=O)OC1)C3=O
• InChI: InChI=1S/C42H50N6O8S/c1-41(2)20-19-26-11-10-12-27(21-26)35-37(44-32-15-9-8-14-31(32)43-35)56-34-24-48-23-30(34)36(49)46-42(39(51)47-57(53,54)29-17-18-29)22-28(42)13-6-4-3-5-7-16-33(38(48)50)45-40(52)55-25-41/h6,8-15,21,28-30,33-34H,3-5,7,16-20,22-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b13-6+
• InChIKey: WLQROYWYGLUTDH-AWNIVKPZSA-N
• XLogP: 4.57
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide?

The IUPAC name of (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide (CID 52917145) is (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide.

What is the SMILES notation for (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide?

The canonical SMILES for (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide is CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2OC2CN3CC2C(=O)NC2(C(=O)NS(=O)(=O)C4CC4)CC2/C=C\CCCCCC(NC(=O)OC1)C3=O.

What is the InChIKey of (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide?

The InChIKey is WLQROYWYGLUTDH-AWNIVKPZSA-N. The full InChI is InChI=1S/C42H50N6O8S/c1-41(2)20-19-26-11-10-12-27(21-26)35-37(44-32-15-9-8-14-31(32)43-35)56-34-24-48-23-30(34)36(49)46-42(39(51)47-57(53,54)29-17-18-29)22-28(42)13-6-4-3-5-7-16-33(38(48)50)45-40(52)55-25-41/h6,8-15,21,28-30,33-34H,3-5,7,16-20,22-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b13-6+.

What are the key properties of (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide?

(3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide has a molecular weight of 798.96 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,27S,33E,35S,37R)-N-cyclopropylsulfonyl-22,22-dimethyl-25,39,42-trioxo-4,24-dioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15,17,19(43),33-nonaene-37-carboxamide is sourced from PubChem (CID 52917145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).