(3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid

C36H45N5O11S — CID 11977908

About (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid

(3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid (PubChem CID 11977908) has the molecular formula C36H45N5O11S and a molecular weight of 755.85 g/mol. Its IUPAC name is (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid
• PubChem CID: 11977908
• Molecular Formula: C36H45N5O11S
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.28
• IUPAC Name: (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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)NC(=O)OCCCCCc1cc3c(cc(C(=O)O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H45N5O11S/c1-5-21-17-36(21,34(46)40-53(48,49)23-10-11-23)39-31(42)27-14-22-18-41(27)32(43)30(19(2)3)38-35(47)51-12-8-6-7-9-20-13-24-25(15-28(20)50-4)37-26(33(44)45)16-29(24)52-22/h5,13,15-16,19,21-23,27,30H,1,6-12,14,17-18H2,2-4H3,(H,38,47)(H,39,42)(H,40,46)(H,44,45)/t21-,22-,27+,30+,36-/m1/s1
• InChIKey: LKIHSVSBDQCLMW-PFLXLKHASA-N
• XLogP: 2.44
• TPSA: 219.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid?

The IUPAC name of (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid (CID 11977908) is (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid.

What is the SMILES notation for (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid?

The canonical SMILES for (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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)NC(=O)OCCCCCc1cc3c(cc(C(=O)O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid?

The InChIKey is LKIHSVSBDQCLMW-PFLXLKHASA-N. The full InChI is InChI=1S/C36H45N5O11S/c1-5-21-17-36(21,34(46)40-53(48,49)23-10-11-23)39-31(42)27-14-22-18-41(27)32(43)30(19(2)3)38-35(47)51-12-8-6-7-9-20-13-24-25(15-28(20)50-4)37-26(33(44)45)16-29(24)52-22/h5,13,15-16,19,21-23,27,30H,1,6-12,14,17-18H2,2-4H3,(H,38,47)(H,39,42)(H,40,46)(H,44,45)/t21-,22-,27+,30+,36-/m1/s1.

What are the key properties of (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid?

(3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid has a molecular weight of 755.85 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid is sourced from PubChem (CID 11977908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).