(1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide

C39H52N6O7S2 — CID 69248233

About (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide

(1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide (PubChem CID 69248233) has the molecular formula C39H52N6O7S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide
• PubChem CID: 69248233
• Molecular Formula: C39H52N6O7S2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.33
• IUPAC Name: (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)/N=C1/NC(CCC/C=C/c3cccc4c3CN(C4)C(=O)O2)CS1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H52N6O7S2/c1-2-27-19-39(27,36(48)43-54(50,51)30-16-17-30)42-34(46)32-18-29-21-45(32)35(47)33(25-11-6-3-7-12-25)41-37-40-28(23-53-37)15-8-4-5-10-24-13-9-14-26-20-44(22-31(24)26)38(49)52-29/h5,9-10,13-14,25,27-30,32-33H,2-4,6-8,11-12,15-23H2,1H3,(H,40,41)(H,42,46)(H,43,48)/b10-5+/t27-,28?,29-,32+,33+,39-/m1/s1
• InChIKey: NKTWJDRPIBSFQE-QGDVGYOASA-N
• XLogP: 4.21
• TPSA: 166.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide?

The IUPAC name of (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide (CID 69248233) is (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide.

What is the SMILES notation for (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide?

The canonical SMILES for (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)/N=C1/NC(CCC/C=C/c3cccc4c3CN(C4)C(=O)O2)CS1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide?

The InChIKey is NKTWJDRPIBSFQE-QGDVGYOASA-N. The full InChI is InChI=1S/C39H52N6O7S2/c1-2-27-19-39(27,36(48)43-54(50,51)30-16-17-30)42-34(46)32-18-29-21-45(32)35(47)33(25-11-6-3-7-12-25)41-37-40-28(23-53-37)15-8-4-5-10-24-13-9-14-26-20-44(22-31(24)26)38(49)52-29/h5,9-10,13-14,25,27-30,32-33H,2-4,6-8,11-12,15-23H2,1H3,(H,40,41)(H,42,46)(H,43,48)/b10-5+/t27-,28?,29-,32+,33+,39-/m1/s1.

What are the key properties of (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide?

(1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide has a molecular weight of 781.01 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,22S,25S)-22-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6,8,10,12,20-pentaene-25-carboxamide is sourced from PubChem (CID 69248233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).