(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

C40H59N5O9S — CID 59584947

About (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (PubChem CID 59584947) has the molecular formula C40H59N5O9S and a molecular weight of 786.00 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
• PubChem CID: 59584947
• Molecular Formula: C40H59N5O9S
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.40
• IUPAC Name: (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
• SMILES: CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@]34C[C@H]3CCCCCCCS(=O)(=O)NC4=O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
• InChI: InChI=1S/C40H59N5O9S/c1-38(2,3)32-34(47)45-23-29(20-31(45)33(46)42-40-21-28(40)17-9-7-6-8-12-19-55(51,52)43-35(40)48)54-37(50)44-22-27-16-13-15-26(30(27)24-44)14-10-11-18-39(4,5)25-53-36(49)41-32/h13,15-16,28-29,31-32H,6-12,14,17-25H2,1-5H3,(H,41,49)(H,42,46)(H,43,48)/t28-,29-,31+,32-,40-/m1/s1
• InChIKey: XNYHAUGUGKPOFK-HLBKVRKLSA-N
• XLogP: 4.68
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The IUPAC name of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (CID 59584947) is (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.

What is the SMILES notation for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The canonical SMILES for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@]34C[C@H]3CCCCCCCS(=O)(=O)NC4=O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.

What is the InChIKey of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The InChIKey is XNYHAUGUGKPOFK-HLBKVRKLSA-N. The full InChI is InChI=1S/C40H59N5O9S/c1-38(2,3)32-34(47)45-23-29(20-31(45)33(46)42-40-21-28(40)17-9-7-6-8-12-19-55(51,52)43-35(40)48)54-37(50)44-22-27-16-13-15-26(30(27)24-44)14-10-11-18-39(4,5)25-53-36(49)41-32/h13,15-16,28-29,31-32H,6-12,14,17-25H2,1-5H3,(H,41,49)(H,42,46)(H,43,48)/t28-,29-,31+,32-,40-/m1/s1.

What are the key properties of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide has a molecular weight of 786.00 g/mol, XLogP of 4.68, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-N-[(1R,12R)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[10.1.0]tridecan-1-yl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is sourced from PubChem (CID 59584947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).