5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid

C37H34ClN7O4S — CID 101159963

About 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid

5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid (PubChem CID 101159963) has the molecular formula C37H34ClN7O4S and a molecular weight of 708.24 g/mol. Its IUPAC name is 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid
• PubChem CID: 101159963
• Molecular Formula: C37H34ClN7O4S
• Molecular Weight: 708.24 g/mol
• Exact Mass: 707.21
• IUPAC Name: 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)c1ccc(/C(=N/OCCCCC(=O)O)c2cccnc2)cc1)C3
• InChI: InChI=1S/C37H34ClN7O4S/c1-22-35-42-41-23(2)45(35)37-32(34(40-22)27-9-3-4-10-29(27)38)28-16-18-44(21-30(28)50-37)36(48)25-14-12-24(13-15-25)33(26-8-7-17-39-20-26)43-49-19-6-5-11-31(46)47/h3-4,7-10,12-15,17,20,22H,5-6,11,16,18-19,21H2,1-2H3,(H,46,47)/b43-33-
• InChIKey: VMPTYVDOPRZWHG-WQPPNGNMSA-N
• XLogP: 6.82
• TPSA: 135.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid?

The IUPAC name of 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid (CID 101159963) is 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid.

What is the SMILES notation for 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid?

The canonical SMILES for 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)c1ccc(/C(=N/OCCCCC(=O)O)c2cccnc2)cc1)C3.

What is the InChIKey of 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid?

The InChIKey is VMPTYVDOPRZWHG-WQPPNGNMSA-N. The full InChI is InChI=1S/C37H34ClN7O4S/c1-22-35-42-41-23(2)45(35)37-32(34(40-22)27-9-3-4-10-29(27)38)28-16-18-44(21-30(28)50-37)36(48)25-14-12-24(13-15-25)33(26-8-7-17-39-20-26)43-49-19-6-5-11-31(46)47/h3-4,7-10,12-15,17,20,22H,5-6,11,16,18-19,21H2,1-2H3,(H,46,47)/b43-33-.

What are the key properties of 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid?

5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid has a molecular weight of 708.24 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[[4-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid is sourced from PubChem (CID 101159963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).