(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C41H55N5O9S — CID 90987375

About (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 90987375) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• PubChem CID: 90987375
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H55N5O9S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(40(4)18-8-6-9-19-40)42-37(50)54-25-39(2,3)17-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29/h5,7,11-14,28-30,32-33H,1,6,8-10,15-25H2,2-4H3,(H,42,50)(H,43,47)(H,44,49)/t28-,29-,32+,33-,41-/m1/s1
• InChIKey: NQVFINXDXYJYRF-KULHBZCKSA-N
• XLogP: 4.68
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The IUPAC name of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 90987375) is (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

What is the SMILES notation for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The canonical SMILES for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The InChIKey is NQVFINXDXYJYRF-KULHBZCKSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(40(4)18-8-6-9-19-40)42-37(50)54-25-39(2,3)17-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29/h5,7,11-14,28-30,32-33H,1,6,8-10,15-25H2,2-4H3,(H,42,50)(H,43,47)(H,44,49)/t28-,29-,32+,33-,41-/m1/s1.

What are the key properties of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 793.98 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 90987375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).