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

C40H49N5O8S2 — CID 158756221

About cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (PubChem CID 158756221) has the molecular formula C40H49N5O8S2 and a molecular weight of 791.99 g/mol. Its IUPAC name is cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• PubChem CID: 158756221
• Molecular Formula: C40H49N5O8S2
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.30
• IUPAC Name: cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• SMILES: O=C(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)c4cccc(-c5ccsc5)n4)C[C@H]3CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C40H49N5O8S2/c46-34(53-29-11-6-7-12-29)19-25-9-4-2-1-3-5-10-28-20-40(28,39(50)43-55(51,52)30-15-16-30)42-36(47)35-31-23-44(21-27(31)22-45(35)37(25)48)38(49)33-14-8-13-32(41-33)26-17-18-54-24-26/h5,8,10,13-14,17-18,24-25,27-31,35H,1-4,6-7,9,11-12,15-16,19-23H2,(H,42,47)(H,43,50)/b10-5-/t25-,27+,28-,31+,35+,40-/m1/s1
• InChIKey: HLUMJBMBCMGLDK-XBXWOSPMSA-N
• XLogP: 4.20
• TPSA: 172.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	4.20
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 cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (CID 158756221) is cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is O=C(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)c4cccc(-c5ccsc5)n4)C[C@H]3CN2C1=O)OC1CCCC1.

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

The InChIKey is HLUMJBMBCMGLDK-XBXWOSPMSA-N. The full InChI is InChI=1S/C40H49N5O8S2/c46-34(53-29-11-6-7-12-29)19-25-9-4-2-1-3-5-10-28-20-40(28,39(50)43-55(51,52)30-15-16-30)42-36(47)35-31-23-44(21-27(31)22-45(35)37(25)48)38(49)33-14-8-13-32(41-33)26-17-18-54-24-26/h5,8,10,13-14,17-18,24-25,27-31,35H,1-4,6-7,9,11-12,15-16,19-23H2,(H,42,47)(H,43,50)/b10-5-/t25-,27+,28-,31+,35+,40-/m1/s1.

What are the key properties of cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-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)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate has a molecular weight of 791.99 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(6-thiophen-3-ylpyridine-2-carbonyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is sourced from PubChem (CID 158756221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).