2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate

C31H29ClN8O4S2 — CID 25182199

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate (PubChem CID 25182199) has the molecular formula C31H29ClN8O4S2 and a molecular weight of 677.21 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate
• PubChem CID: 25182199
• Molecular Formula: C31H29ClN8O4S2
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.14
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate
• SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CC(=O)NCCN)cc1
• InChI: InChI=1S/C31H29ClN8O4S2/c32-20-5-1-19(2-6-20)29-39-21(16-45-29)17-46-30-24(15-35)27(23(14-34)28(37)40-30)18-3-7-22(8-4-18)43-11-12-44-31(42)25(36)13-26(41)38-10-9-33/h1-8,16,25H,9-13,17,33,36H2,(H2,37,40)(H,38,41)/t25-/m0/s1
• InChIKey: PEAOZWSPRQULEB-VWLOTQADSA-N
• XLogP: 3.86
• TPSA: 216.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate?

The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate (CID 25182199) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate.

What is the SMILES notation for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate?

The canonical SMILES for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CC(=O)NCCN)cc1.

What is the InChIKey of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate?

The InChIKey is PEAOZWSPRQULEB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29ClN8O4S2/c32-20-5-1-19(2-6-20)29-39-21(16-45-29)17-46-30-24(15-35)27(23(14-34)28(37)40-30)18-3-7-22(8-4-18)43-11-12-44-31(42)25(36)13-26(41)38-10-9-33/h1-8,16,25H,9-13,17,33,36H2,(H2,37,40)(H,38,41)/t25-/m0/s1.

What are the key properties of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate has a molecular weight of 677.21 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-4-(2-aminoethylamino)-4-oxobutanoate is sourced from PubChem (CID 25182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).