cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

C43H53N5O8S — CID 159891490

About cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (PubChem CID 159891490) has the molecular formula C43H53N5O8S and a molecular weight of 799.99 g/mol. Its IUPAC name is cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• PubChem CID: 159891490
• Molecular Formula: C43H53N5O8S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.36
• IUPAC Name: cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• SMILES: Cc1ccc(-c2cccc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](CC(=O)OC6CCCC6)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)n2)cc1
• InChI: InChI=1S/C43H53N5O8S/c1-27-16-18-28(19-17-27)35-14-9-15-36(44-35)41(52)47-24-30-25-48-38(34(30)26-47)39(50)45-43(42(53)46-57(54,55)33-20-21-33)23-31(43)11-6-4-2-3-5-10-29(40(48)51)22-37(49)56-32-12-7-8-13-32/h6,9,11,14-19,29-34,38H,2-5,7-8,10,12-13,20-26H2,1H3,(H,45,50)(H,46,53)/b11-6-/t29-,30+,31-,34+,38+,43-/m1/s1
• InChIKey: MSHFMMZEMKGOJB-BWHGDQOVSA-N
• XLogP: 4.45
• TPSA: 172.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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 cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The IUPAC name of cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (CID 159891490) is cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate.

What is the SMILES notation for cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The canonical SMILES for cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is Cc1ccc(-c2cccc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](CC(=O)OC6CCCC6)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)n2)cc1.

What is the InChIKey of cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The InChIKey is MSHFMMZEMKGOJB-BWHGDQOVSA-N. The full InChI is InChI=1S/C43H53N5O8S/c1-27-16-18-28(19-17-27)35-14-9-15-36(44-35)41(52)47-24-30-25-48-38(34(30)26-47)39(50)45-43(42(53)46-57(54,55)33-20-21-33)23-31(43)11-6-4-2-3-5-10-29(40(48)51)22-37(49)56-32-12-7-8-13-32/h6,9,11,14-19,29-34,38H,2-5,7-8,10,12-13,20-26H2,1H3,(H,45,50)(H,46,53)/b11-6-/t29-,30+,31-,34+,38+,43-/m1/s1.

What are the key properties of cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate has a molecular weight of 799.99 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[6-(4-methylphenyl)pyridine-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is sourced from PubChem (CID 159891490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).