(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C38H45N5O9S — CID 159087846

About (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 159087846) has the molecular formula C38H45N5O9S and a molecular weight of 747.87 g/mol. Its IUPAC name is (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 159087846
• Molecular Formula: C38H45N5O9S
• Molecular Weight: 747.87 g/mol
• Exact Mass: 747.29
• IUPAC Name: (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H45N5O9S/c1-4-26-21-38(26,36(47)42-53(49,50)29-12-13-29)41-33(45)32-20-28-22-43(32)35(46)31(14-11-27(44)18-23(2)3)40-37(48)51-17-7-5-6-8-24-9-10-25-15-16-39-34(52-28)30(25)19-24/h4,6,8-10,15-16,18-19,26,28-29,31-32H,1,5,7,11-14,17,20-22H2,2-3H3,(H,40,48)(H,41,45)(H,42,47)/b8-6-/t26-,28+,31-,32-,38+/m0/s1
• InChIKey: LWKNAPGEKGUCLH-IORDNMDYSA-N
• XLogP: 3.47
• TPSA: 190.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.87
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 159087846) is (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is LWKNAPGEKGUCLH-IORDNMDYSA-N. The full InChI is InChI=1S/C38H45N5O9S/c1-4-26-21-38(26,36(47)42-53(49,50)29-12-13-29)41-33(45)32-20-28-22-43(32)35(46)31(14-11-27(44)18-23(2)3)40-37(48)51-17-7-5-6-8-24-9-10-25-15-16-39-34(52-28)30(25)19-24/h4,6,8-10,15-16,18-19,26,28-29,31-32H,1,5,7,11-14,17,20-22H2,2-3H3,(H,40,48)(H,41,45)(H,42,47)/b8-6-/t26-,28+,31-,32-,38+/m0/s1.

What are the key properties of (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 747.87 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 159087846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).