2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide

C30H35ClFN5O4S — CID 138540873

About 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide

2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide (PubChem CID 138540873) has the molecular formula C30H35ClFN5O4S and a molecular weight of 616.16 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
• PubChem CID: 138540873
• Molecular Formula: C30H35ClFN5O4S
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.21
• IUPAC Name: 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
• SMILES: COc1ccc(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)cn1
• InChI: InChI=1S/C30H35ClFN5O4S/c1-41-27-14-9-20(16-35-27)28(19-7-10-21(31)11-8-19)29(33)30(38)36-26-6-2-5-25(32)24(26)13-12-23-17-34-22-4-3-15-42(39,40)37(23)18-22/h2,5-11,14,16,22-23,28-29,34H,3-4,12-13,15,17-18,33H2,1H3,(H,36,38)
• InChIKey: CPJLEIDOTYCZBM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide?

The IUPAC name of 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide (CID 138540873) is 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide.

What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide?

The canonical SMILES for 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide is COc1ccc(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)cn1.

What is the InChIKey of 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide?

The InChIKey is CPJLEIDOTYCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O4S/c1-41-27-14-9-20(16-35-27)28(19-7-10-21(31)11-8-19)29(33)30(38)36-26-6-2-5-25(32)24(26)13-12-23-17-34-22-4-3-15-42(39,40)37(23)18-22/h2,5-11,14,16,22-23,28-29,34H,3-4,12-13,15,17-18,33H2,1H3,(H,36,38).

What are the key properties of 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide?

2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide has a molecular weight of 616.16 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 138540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).