(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

C40H56N6O9S — CID 131997009

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (PubChem CID 131997009) has the molecular formula C40H56N6O9S and a molecular weight of 796.99 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• PubChem CID: 131997009
• Molecular Formula: C40H56N6O9S
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.38
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• SMILES: CCC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H56N6O9S/c1-7-11-24-20-40(24,37(49)45-56(51,52)26-15-16-26)44-34(47)32-22(2)31-21-46(32)36(48)33(39(3,4)5)43-38(50)55-30-18-23(30)12-9-8-10-13-28-35(54-31)42-29-19-25(53-6)14-17-27(29)41-28/h14,17,19,22-24,26,30-33H,7-13,15-16,18,20-21H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/t22-,23-,24-,30-,31+,32+,33-,40-/m1/s1
• InChIKey: HIWYYADKRIGDIA-ZAQBCXLOSA-N
• XLogP: 4.16
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (CID 131997009) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is CCC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The InChIKey is HIWYYADKRIGDIA-ZAQBCXLOSA-N. The full InChI is InChI=1S/C40H56N6O9S/c1-7-11-24-20-40(24,37(49)45-56(51,52)26-15-16-26)44-34(47)32-22(2)31-21-46(32)36(48)33(39(3,4)5)43-38(50)55-30-18-23(30)12-9-8-10-13-28-35(54-31)42-29-19-25(53-6)14-17-27(29)41-28/h14,17,19,22-24,26,30-33H,7-13,15-16,18,20-21H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/t22-,23-,24-,30-,31+,32+,33-,40-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide has a molecular weight of 796.99 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-propylcyclopropyl]-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is sourced from PubChem (CID 131997009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).