2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate

C38H42N8O4S2 — CID 163663632

IUPAC2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
SMILESCc1ccc(-c2nc(CSc3nc(N4CCC4)c(C#N)c(-c4ccc(OCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C38H42N8O4S2/c1-24-7-9-27(10-8-24)36-44-28(22-51-36)23-52-37-31(21-41)33(30(20-40)34(45-37)46-16-5-17-46)26-11-13-29(14-12-26)49-18-19-50-38(48)25(2)43-35(47)32(42)6-3-4-15-39/h7-14,22,25,32H,3-6,15-19,23,39,42H2,1-2H3,(H,43,47)/t25-,32-/m0/s1
InChIKeyIWMRKGPRFYHHEM-UKJJDJLKSA-N
MW738.94 g/mol
LogP5.31
Rot. Bonds17

About 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate

2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate (PubChem CID 163663632) has the molecular formula C38H42N8O4S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate.

Molecular Properties

Compound Name2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
PubChem CID163663632
Molecular FormulaC38H42N8O4S2
Molecular Weight738.94 g/mol
Exact Mass738.28
IUPAC Name2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
SMILESCc1ccc(-c2nc(CSc3nc(N4CCC4)c(C#N)c(-c4ccc(OCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C38H42N8O4S2/c1-24-7-9-27(10-8-24)36-44-28(22-51-36)23-52-37-31(21-41)33(30(20-40)34(45-37)46-16-5-17-46)26-11-13-29(14-12-26)49-18-19-50-38(48)25(2)43-35(47)32(42)6-3-4-15-39/h7-14,22,25,32H,3-6,15-19,23,39,42H2,1-2H3,(H,43,47)/t25-,32-/m0/s1
InChIKeyIWMRKGPRFYHHEM-UKJJDJLKSA-N
XLogP5.31
TPSA193.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?
The IUPAC name of 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate (CID 163663632) is 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate.
What is the SMILES notation for 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?
The canonical SMILES for 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate is Cc1ccc(-c2nc(CSc3nc(N4CCC4)c(C#N)c(-c4ccc(OCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)cc4)c3C#N)cs2)cc1.
What is the InChIKey of 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?
The InChIKey is IWMRKGPRFYHHEM-UKJJDJLKSA-N. The full InChI is InChI=1S/C38H42N8O4S2/c1-24-7-9-27(10-8-24)36-44-28(22-51-36)23-52-37-31(21-41)33(30(20-40)34(45-37)46-16-5-17-46)26-11-13-29(14-12-26)49-18-19-50-38(48)25(2)43-35(47)32(42)6-3-4-15-39/h7-14,22,25,32H,3-6,15-19,23,39,42H2,1-2H3,(H,43,47)/t25-,32-/m0/s1.
What are the key properties of 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?
2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate has a molecular weight of 738.94 g/mol, XLogP of 5.31, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate is sourced from PubChem (CID 163663632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).