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

C44H54N6O8S — CID 159654768

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

tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (PubChem CID 159654768) has the molecular formula C44H54N6O8S and a molecular weight of 827.02 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-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,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• PubChem CID: 159654768
• Molecular Formula: C44H54N6O8S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)Cn4c(-c5ccccc5)nc5ccccc54)C[C@H]3CN2C1=O
• InChI: InChI=1S/C44H54N6O8S/c1-43(2,3)58-37(52)22-29-16-8-5-4-6-11-17-31-23-44(31,42(55)47-59(56,57)32-20-21-32)46-40(53)38-33-26-48(24-30(33)25-50(38)41(29)54)36(51)27-49-35-19-13-12-18-34(35)45-39(49)28-14-9-7-10-15-28/h7,9-15,17-19,29-33,38H,4-6,8,16,20-27H2,1-3H3,(H,46,53)(H,47,55)/b17-11-/t29-,30-,31+,33-,38-,44+/m0/s1
• InChIKey: WQZPQGXKBCIDBP-VLDCXSRBSA-N
• XLogP: 4.34
• TPSA: 177.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-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,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (CID 159654768) is tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-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,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-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,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)Cn4c(-c5ccccc5)nc5ccccc54)C[C@H]3CN2C1=O.

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

The InChIKey is WQZPQGXKBCIDBP-VLDCXSRBSA-N. The full InChI is InChI=1S/C44H54N6O8S/c1-43(2,3)58-37(52)22-29-16-8-5-4-6-11-17-31-23-44(31,42(55)47-59(56,57)32-20-21-32)46-40(53)38-33-26-48(24-30(33)25-50(38)41(29)54)36(51)27-49-35-19-13-12-18-34(35)45-39(49)28-14-9-7-10-15-28/h7,9-15,17-19,29-33,38H,4-6,8,16,20-27H2,1-3H3,(H,46,53)(H,47,55)/b17-11-/t29-,30-,31+,33-,38-,44+/m0/s1.

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

tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate has a molecular weight of 827.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-[2-(2-phenylbenzimidazol-1-yl)acetyl]-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is sourced from PubChem (CID 159654768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).