2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid

C48H67ClN4O9S2 — CID 123593582

About 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid

2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid (PubChem CID 123593582) has the molecular formula C48H67ClN4O9S2 and a molecular weight of 943.67 g/mol. Its IUPAC name is 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid
• PubChem CID: 123593582
• Molecular Formula: C48H67ClN4O9S2
• Molecular Weight: 943.67 g/mol
• Exact Mass: 942.40
• IUPAC Name: 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid
• SMILES: COc1cc2cc(c1Cl)N(CCC(C(=O)O)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CC1CC3C=CC1C3)C(=O)CCC1(C)OC1C(C)C1CC(CC=CC=C(C)C2)NC(=O)O1
• InChI: InChI=1S/C48H67ClN4O9S2/c1-29-10-8-9-11-35-28-38(61-46(59)51-35)30(2)44-48(5,62-44)18-15-42(56)53(37-25-32(22-29)26-39(60-7)43(37)49)20-16-36(45(57)58)52(6)41(55)14-17-47(3,4)64-63-21-19-50-40(54)27-34-24-31-12-13-33(34)23-31/h8-10,12-13,25-26,30-31,33-36,38,44H,11,14-24,27-28H2,1-7H3,(H,50,54)(H,51,59)(H,57,58)
• InChIKey: GEBLFWDGFVDPLQ-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.67
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid?

The IUPAC name of 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid (CID 123593582) is 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid.

What is the SMILES notation for 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid?

The canonical SMILES for 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid is COc1cc2cc(c1Cl)N(CCC(C(=O)O)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CC1CC3C=CC1C3)C(=O)CCC1(C)OC1C(C)C1CC(CC=CC=C(C)C2)NC(=O)O1.

What is the InChIKey of 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid?

The InChIKey is GEBLFWDGFVDPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67ClN4O9S2/c1-29-10-8-9-11-35-28-38(61-46(59)51-35)30(2)44-48(5,62-44)18-15-42(56)53(37-25-32(22-29)26-39(60-7)43(37)49)20-16-36(45(57)58)52(6)41(55)14-17-47(3,4)64-63-21-19-50-40(54)27-34-24-31-12-13-33(34)23-31/h8-10,12-13,25-26,30-31,33-36,38,44H,11,14-24,27-28H2,1-7H3,(H,50,54)(H,51,59)(H,57,58).

What are the key properties of 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid?

2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid has a molecular weight of 943.67 g/mol, XLogP of 8.53, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]-4-(11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl)butanoic acid is sourced from PubChem (CID 123593582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).