3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid

C34H36Cl2N4O4S — CID 143656382

About 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid

3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid (PubChem CID 143656382) has the molecular formula C34H36Cl2N4O4S and a molecular weight of 667.66 g/mol. Its IUPAC name is 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid
• PubChem CID: 143656382
• Molecular Formula: C34H36Cl2N4O4S
• Molecular Weight: 667.66 g/mol
• Exact Mass: 666.18
• IUPAC Name: 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid
• SMILES: CCC1=C(C)C2=N/C1=C\c1c(C)c(CCC(=O)O)c3n1S(Cl)(Cl)n1/c(c(C)c(CC)/c1=C/2)=C\C1=N/C(=C\3)C(CCC(=O)O)=C1C
• InChI: InChI=1S/C34H36Cl2N4O4S/c1-7-21-17(3)26-14-31-22(8-2)19(5)29-13-25-18(4)23(9-11-33(41)42)28(38-25)16-32-24(10-12-34(43)44)20(6)30(15-27(21)37-26)40(32)45(35,36)39(29)31/h13-16H,7-12H2,1-6H3,(H,41,42)(H,43,44)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16-
• InChIKey: SGGCXXROMVENKT-CYRUMZLOSA-N
• XLogP: 6.91
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid?

The IUPAC name of 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid (CID 143656382) is 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid.

What is the SMILES notation for 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid?

The canonical SMILES for 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid is CCC1=C(C)C2=N/C1=C\c1c(C)c(CCC(=O)O)c3n1S(Cl)(Cl)n1/c(c(C)c(CC)/c1=C/2)=C\C1=N/C(=C\3)C(CCC(=O)O)=C1C.

What is the InChIKey of 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid?

The InChIKey is SGGCXXROMVENKT-CYRUMZLOSA-N. The full InChI is InChI=1S/C34H36Cl2N4O4S/c1-7-21-17(3)26-14-31-22(8-2)19(5)29-13-25-18(4)23(9-11-33(41)42)28(38-25)16-32-24(10-12-34(43)44)20(6)30(15-27(21)37-26)40(32)45(35,36)39(29)31/h13-16H,7-12H2,1-6H3,(H,41,42)(H,43,44)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16-.

What are the key properties of 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid?

3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid has a molecular weight of 667.66 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-carboxyethyl)-22,22-dichloro-14,19-diethyl-4,10,15,20-tetramethyl-22λ4-thia-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid is sourced from PubChem (CID 143656382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).