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

C30H47ClN4O4S — CID 123625802

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

2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide (PubChem CID 123625802) has the molecular formula C30H47ClN4O4S and a molecular weight of 595.25 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide
• PubChem CID: 123625802
• Molecular Formula: C30H47ClN4O4S
• Molecular Weight: 595.25 g/mol
• Exact Mass: 594.30
• IUPAC Name: 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide
• SMILES: CC1CC(C(c2ccc(Cl)cc2)C(N)C(=O)NC2CCCC2CCC2CNC3CCCS(=O)(=O)N2C3)CC(C)O1
• InChI: InChI=1S/C30H47ClN4O4S/c1-19-15-23(16-20(2)39-19)28(22-8-11-24(31)12-9-22)29(32)30(36)34-27-7-3-5-21(27)10-13-26-17-33-25-6-4-14-40(37,38)35(26)18-25/h8-9,11-12,19-21,23,25-29,33H,3-7,10,13-18,32H2,1-2H3,(H,34,36)
• InChIKey: KYIVROGCPIMWQL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.25
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide (CID 123625802) is 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide.

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

The canonical SMILES for 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide is CC1CC(C(c2ccc(Cl)cc2)C(N)C(=O)NC2CCCC2CCC2CNC3CCCS(=O)(=O)N2C3)CC(C)O1.

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

The InChIKey is KYIVROGCPIMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN4O4S/c1-19-15-23(16-20(2)39-19)28(22-8-11-24(31)12-9-22)29(32)30(36)34-27-7-3-5-21(27)10-13-26-17-33-25-6-4-14-40(37,38)35(26)18-25/h8-9,11-12,19-21,23,25-29,33H,3-7,10,13-18,32H2,1-2H3,(H,34,36).

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

2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide has a molecular weight of 595.25 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide is sourced from PubChem (CID 123625802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).