(5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid

C36H49N5O11S — CID 59287205

About (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid

(5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid (PubChem CID 59287205) has the molecular formula C36H49N5O11S and a molecular weight of 759.88 g/mol. Its IUPAC name is (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid.

Molecular Properties

• Compound Name: (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid
• PubChem CID: 59287205
• Molecular Formula: C36H49N5O11S
• Molecular Weight: 759.88 g/mol
• Exact Mass: 759.31
• IUPAC Name: (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1cc(ccc1C(=O)O)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H49N5O11S/c1-5-22-19-36(22,32(46)40-53(49,50)25-13-14-25)39-29(42)27-18-24-20-41(27)30(43)28(35(2,3)4)38-33(47)51-16-10-8-6-7-9-11-21-17-23(37-34(48)52-24)12-15-26(21)31(44)45/h5,12,15,17,22,24-25,27-28H,1,6-11,13-14,16,18-20H2,2-4H3,(H,37,48)(H,38,47)(H,39,42)(H,40,46)(H,44,45)/t22-,24+,27-,28+,36+/m0/s1
• InChIKey: PFVLTPCZEXQWHH-YPYQXWEQSA-N
• XLogP: 3.22
• TPSA: 226.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.88
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid?

The IUPAC name of (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid (CID 59287205) is (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid.

What is the SMILES notation for (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid?

The canonical SMILES for (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1cc(ccc1C(=O)O)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid?

The InChIKey is PFVLTPCZEXQWHH-YPYQXWEQSA-N. The full InChI is InChI=1S/C36H49N5O11S/c1-5-22-19-36(22,32(46)40-53(49,50)25-13-14-25)39-29(42)27-18-24-20-41(27)30(43)28(35(2,3)4)38-33(47)51-16-10-8-6-7-9-11-21-17-23(37-34(48)52-24)12-15-26(21)31(44)45/h5,12,15,17,22,24-25,27-28H,1,6-11,13-14,16,18-20H2,2-4H3,(H,37,48)(H,38,47)(H,39,42)(H,40,46)(H,44,45)/t22-,24+,27-,28+,36+/m0/s1.

What are the key properties of (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid?

(5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid has a molecular weight of 759.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid is sourced from PubChem (CID 59287205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).