4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C26H26N8O3S — CID 66633974

About 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 66633974) has the molecular formula C26H26N8O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 66633974
• Molecular Formula: C26H26N8O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCNC(=O)[C@H](C)N)cc3)c2C#N)ccn1
• InChI: InChI=1S/C26H26N8O3S/c1-15(29)24(35)33-9-10-37-18-5-3-17(4-6-18)22-19(12-27)23(30)34-26(20(22)13-28)38-14-16-7-8-32-21(11-16)25(36)31-2/h3-8,11,15H,9-10,14,29H2,1-2H3,(H2,30,34)(H,31,36)(H,33,35)/t15-/m0/s1
• InChIKey: FAOCUWOLHBKWBE-HNNXBMFYSA-N
• XLogP: 1.96
• TPSA: 192.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 66633974) is 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCNC(=O)[C@H](C)N)cc3)c2C#N)ccn1.

What is the InChIKey of 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The InChIKey is FAOCUWOLHBKWBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26N8O3S/c1-15(29)24(35)33-9-10-37-18-5-3-17(4-6-18)22-19(12-27)23(30)34-26(20(22)13-28)38-14-16-7-8-32-21(11-16)25(36)31-2/h3-8,11,15H,9-10,14,29H2,1-2H3,(H2,30,34)(H,31,36)(H,33,35)/t15-/m0/s1.

What are the key properties of 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66633974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).