cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

C41H52N6O9S2 — CID 46185670

About cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (PubChem CID 46185670) has the molecular formula C41H52N6O9S2 and a molecular weight of 837.03 g/mol. Its IUPAC name is cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• PubChem CID: 46185670
• Molecular Formula: C41H52N6O9S2
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.32
• IUPAC Name: cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
• SMILES: COc1ccc(-c2csc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OC6CCCCC6)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/C41H52N6O9S2/c1-55-28-16-14-25(15-17-28)33-24-57-36(42-33)38(50)46-21-26-22-47-34(31(26)23-46)35(48)44-41(39(51)45-58(53,54)30-18-19-30)20-27(41)10-6-3-2-4-9-13-32(37(47)49)43-40(52)56-29-11-7-5-8-12-29/h6,10,14-17,24,26-27,29-32,34H,2-5,7-9,11-13,18-23H2,1H3,(H,43,52)(H,44,48)(H,45,51)/b10-6-/t26-,27+,31-,32-,34-,41-/m0/s1
• InChIKey: HZRCGLCTCPNOCF-CSAMVZAQSA-N
• XLogP: 4.15
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The IUPAC name of cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 46185670) is cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

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

The canonical SMILES for cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is COc1ccc(-c2csc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OC6CCCCC6)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 cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The InChIKey is HZRCGLCTCPNOCF-CSAMVZAQSA-N. The full InChI is InChI=1S/C41H52N6O9S2/c1-55-28-16-14-25(15-17-28)33-24-57-36(42-33)38(50)46-21-26-22-47-34(31(26)23-46)35(48)44-41(39(51)45-58(53,54)30-18-19-30)20-27(41)10-6-3-2-4-9-13-32(37(47)49)43-40(52)56-29-11-7-5-8-12-29/h6,10,14-17,24,26-27,29-32,34H,2-5,7-9,11-13,18-23H2,1H3,(H,43,52)(H,44,48)(H,45,51)/b10-6-/t26-,27+,31-,32-,34-,41-/m0/s1.

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

cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate has a molecular weight of 837.03 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is sourced from PubChem (CID 46185670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).