(3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide

C41H56N6O9S — CID 143661548

About (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide

(3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide (PubChem CID 143661548) has the molecular formula C41H56N6O9S and a molecular weight of 809.00 g/mol. Its IUPAC name is (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide
• PubChem CID: 143661548
• Molecular Formula: C41H56N6O9S
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.38
• IUPAC Name: (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide
• SMILES: C=C[C@@H]1CCC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N4CCCCC4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H56N6O9S/c1-6-27-14-16-41(27,38(50)45-57(52,53)29-12-13-29)44-36(48)32-20-28-23-47(32)37(49)25(2)42-39(51)55-24-40(3,4)15-10-11-26-19-30-31(21-33(26)54-5)43-35(22-34(30)56-28)46-17-8-7-9-18-46/h6,19,21-22,25,27-29,32H,1,7-18,20,23-24H2,2-5H3,(H,42,51)(H,44,48)(H,45,50)/t25-,27+,28+,32-,41?/m0/s1
• InChIKey: UACMCJWFKNGWKL-WUCAXIEDSA-N
• XLogP: 4.12
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
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)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide?

The IUPAC name of (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide (CID 143661548) is (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide is C=C[C@@H]1CCC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N4CCCCC4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide?

The InChIKey is UACMCJWFKNGWKL-WUCAXIEDSA-N. The full InChI is InChI=1S/C41H56N6O9S/c1-6-27-14-16-41(27,38(50)45-57(52,53)29-12-13-29)44-36(48)32-20-28-23-47(32)37(49)25(2)42-39(51)55-24-40(3,4)15-10-11-26-19-30-31(21-33(26)54-5)43-35(22-34(30)56-28)46-17-8-7-9-18-46/h6,19,21-22,25,27-29,32H,1,7-18,20,23-24H2,2-5H3,(H,42,51)(H,44,48)(H,45,50)/t25-,27+,28+,32-,41?/m0/s1.

What are the key properties of (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide?

(3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide has a molecular weight of 809.00 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-18-methoxy-8,13,13-trimethyl-7,10-dioxo-22-piperidin-1-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-5-carboxamide is sourced from PubChem (CID 143661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).