tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

C38H49N5O8S3 — CID 161430450

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (PubChem CID 161430450) has the molecular formula C38H49N5O8S3 and a molecular weight of 800.04 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• PubChem CID: 161430450
• Molecular Formula: C38H49N5O8S3
• Molecular Weight: 800.04 g/mol
• Exact Mass: 799.27
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• SMILES: Cc1ccc(-c2nc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)cs2)s1
• InChI: InChI=1S/C38H49N5O8S3/c1-22-12-15-29(53-22)33-39-28(21-52-33)35(47)42-18-24-19-43-31(27(24)20-42)32(45)40-38(36(48)41-54(49,50)26-13-14-26)17-25(38)11-9-7-5-6-8-10-23(34(43)46)16-30(44)51-37(2,3)4/h9,11-12,15,21,23-27,31H,5-8,10,13-14,16-20H2,1-4H3,(H,40,45)(H,41,48)/b11-9-/t23-,24+,25-,27+,31+,38-/m1/s1
• InChIKey: HJDXBFCWIPQGGO-PIPKRVQJSA-N
• XLogP: 4.43
• TPSA: 172.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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 tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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 tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (CID 161430450) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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 tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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 tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is Cc1ccc(-c2nc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)NS(=O)(=O)C6CC6)NC(=O)[C@@H]5[C@H]4C3)cs2)s1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The InChIKey is HJDXBFCWIPQGGO-PIPKRVQJSA-N. The full InChI is InChI=1S/C38H49N5O8S3/c1-22-12-15-29(53-22)33-39-28(21-52-33)35(47)42-18-24-19-43-31(27(24)20-42)32(45)40-38(36(48)41-54(49,50)26-13-14-26)17-25(38)11-9-7-5-6-8-10-23(34(43)46)16-30(44)51-37(2,3)4/h9,11-12,15,21,23-27,31H,5-8,10,13-14,16-20H2,1-4H3,(H,40,45)(H,41,48)/b11-9-/t23-,24+,25-,27+,31+,38-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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 800.04 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[2-(5-methylthiophen-2-yl)-1,3-thiazole-4-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 161430450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).