(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide

C36H52N8O7S — CID 42629498

About (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide (PubChem CID 42629498) has the molecular formula C36H52N8O7S and a molecular weight of 740.93 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide
• PubChem CID: 42629498
• Molecular Formula: C36H52N8O7S
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.37
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-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)OCC(C)(C)CCCCc1cccc(c1)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H52N8O7S/c1-7-24-19-36(24,32(47)41-52(49,50)26-14-15-26)38-30(45)27-18-25-20-43(27)31(46)28(34(2,3)4)37-33(48)51-21-35(5,6)16-9-8-11-22-12-10-13-23(17-22)29-39-42-44(25)40-29/h10,12-13,17,24-28H,7-9,11,14-16,18-21H2,1-6H3,(H,37,48)(H,38,45)(H,41,47)/t24-,25-,27+,28-,36-/m1/s1
• InChIKey: BBAQHTQNCKMEET-WSVNBGHFSA-N
• XLogP: 3.27
• TPSA: 194.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide (CID 42629498) is (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-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)OCC(C)(C)CCCCc1cccc(c1)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

The InChIKey is BBAQHTQNCKMEET-WSVNBGHFSA-N. The full InChI is InChI=1S/C36H52N8O7S/c1-7-24-19-36(24,32(47)41-52(49,50)26-14-15-26)38-30(45)27-18-25-20-43(27)31(46)28(34(2,3)4)37-33(48)51-21-35(5,6)16-9-8-11-22-12-10-13-23(17-22)29-39-42-44(25)40-29/h10,12-13,17,24-28H,7-9,11,14-16,18-21H2,1-6H3,(H,37,48)(H,38,45)(H,41,47)/t24-,25-,27+,28-,36-/m1/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide has a molecular weight of 740.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide is sourced from PubChem (CID 42629498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).