(1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide

C40H50N6O7S2 — CID 137119413

About (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide

(1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide (PubChem CID 137119413) has the molecular formula C40H50N6O7S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide
• PubChem CID: 137119413
• Molecular Formula: C40H50N6O7S2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.32
• IUPAC Name: (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)CC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H50N6O7S2/c1-4-27-19-40(27,36(49)44-55(51,52)29-15-16-29)43-34(47)31-18-28-21-46(31)35(48)33(25-10-6-5-7-11-25)42-37-41-32(23-54-37)39(2,3)17-9-14-24-12-8-13-26-20-45(22-30(24)26)38(50)53-28/h4,8-9,12-14,23,25,27-29,31,33H,1,5-7,10-11,15-22H2,2-3H3,(H,41,42)(H,43,47)(H,44,49)/t27-,28-,31+,33+,40-/m1/s1
• InChIKey: VPGSPUJQWYYHQQ-QXURCLOISA-N
• XLogP: 4.99
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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 (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide?

The IUPAC name of (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide (CID 137119413) is (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide.

What is the SMILES notation for (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide?

The canonical SMILES for (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)CC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide?

The InChIKey is VPGSPUJQWYYHQQ-QXURCLOISA-N. The full InChI is InChI=1S/C40H50N6O7S2/c1-4-27-19-40(27,36(49)44-55(51,52)29-15-16-29)43-34(47)31-18-28-21-46(31)35(48)33(25-10-6-5-7-11-25)42-37-41-32(23-54-37)39(2,3)17-9-14-24-12-8-13-26-20-45(22-30(24)26)38(50)53-28/h4,8-9,12-14,23,25,27-29,31,33H,1,5-7,10-11,15-22H2,2-3H3,(H,41,42)(H,43,47)(H,44,49)/t27-,28-,31+,33+,40-/m1/s1.

What are the key properties of (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide?

(1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide has a molecular weight of 791.01 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide is sourced from PubChem (CID 137119413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).