(6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide

C35H48N8O8S — CID 42629976

About (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide

(6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide (PubChem CID 42629976) has the molecular formula C35H48N8O8S and a molecular weight of 740.88 g/mol. Its IUPAC name is (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide
• PubChem CID: 42629976
• Molecular Formula: C35H48N8O8S
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.33
• IUPAC Name: (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cc(ccc1OC)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H48N8O8S/c1-6-23-19-35(23,32(46)40-52(48,49)25-13-14-25)37-30(44)26-18-24-20-42(26)31(45)28(34(2,3)4)36-33(47)51-16-10-8-7-9-11-21-17-22(12-15-27(21)50-5)29-38-41-43(24)39-29/h9,11-12,15,17,23-26,28H,6-8,10,13-14,16,18-20H2,1-5H3,(H,36,47)(H,37,44)(H,40,46)/b11-9-/t23-,24-,26+,28-,35-/m1/s1
• InChIKey: RDOOFINZKCYFLY-MKMGRJBASA-N
• XLogP: 2.72
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The IUPAC name of (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide (CID 42629976) is (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cc(ccc1OC)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The InChIKey is RDOOFINZKCYFLY-MKMGRJBASA-N. The full InChI is InChI=1S/C35H48N8O8S/c1-6-23-19-35(23,32(46)40-52(48,49)25-13-14-25)37-30(44)26-18-24-20-42(26)31(45)28(34(2,3)4)36-33(47)51-16-10-8-7-9-11-21-17-22(12-15-27(21)50-5)29-38-41-43(24)39-29/h9,11-12,15,17,23-26,28H,6-8,10,13-14,16,18-20H2,1-5H3,(H,36,47)(H,37,44)(H,40,46)/b11-9-/t23-,24-,26+,28-,35-/m1/s1.

What are the key properties of (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

(6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide has a molecular weight of 740.88 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide is sourced from PubChem (CID 42629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).