1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C34H42Cl2N6O3S2 — CID 139324120

About 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 139324120) has the molecular formula C34H42Cl2N6O3S2 and a molecular weight of 717.79 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 139324120
• Molecular Formula: C34H42Cl2N6O3S2
• Molecular Weight: 717.79 g/mol
• Exact Mass: 716.21
• IUPAC Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: C=CCCCC(C)C(C)N1CCC2CN(c3sc(NC(=O)c4cnc(N5CCC(C(=O)O)CC5)c(Cl)c4)nc3-c3cc(Cl)cs3)CC21
• InChI: InChI=1S/C34H42Cl2N6O3S2/c1-4-5-6-7-20(2)21(3)42-13-10-23-17-41(18-27(23)42)32-29(28-15-25(35)19-46-28)38-34(47-32)39-31(43)24-14-26(36)30(37-16-24)40-11-8-22(9-12-40)33(44)45/h4,14-16,19-23,27H,1,5-13,17-18H2,2-3H3,(H,44,45)(H,38,39,43)
• InChIKey: WFYKNGMXUVGRNN-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.79
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 139324120) is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is C=CCCCC(C)C(C)N1CCC2CN(c3sc(NC(=O)c4cnc(N5CCC(C(=O)O)CC5)c(Cl)c4)nc3-c3cc(Cl)cs3)CC21.

What is the InChIKey of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is WFYKNGMXUVGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N6O3S2/c1-4-5-6-7-20(2)21(3)42-13-10-23-17-41(18-27(23)42)32-29(28-15-25(35)19-46-28)38-34(47-32)39-31(43)24-14-26(36)30(37-16-24)40-11-8-22(9-12-40)33(44)45/h4,14-16,19-23,27H,1,5-13,17-18H2,2-3H3,(H,44,45)(H,38,39,43).

What are the key properties of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 717.79 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-methyloct-7-en-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139324120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).