2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride

C34H34Cl2N8O4S2 — CID 161046064

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride (PubChem CID 161046064) has the molecular formula C34H34Cl2N8O4S2 and a molecular weight of 753.74 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride
• PubChem CID: 161046064
• Molecular Formula: C34H34Cl2N8O4S2
• Molecular Weight: 753.74 g/mol
• Exact Mass: 752.15
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride
• SMILES: Cl.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)C(N)N)cc1
• InChI: InChI=1S/C34H33ClN8O4S2.ClH/c1-20(40-31(44)29(37)38)34(45)47-16-15-46-25-11-7-21(8-12-25)27-26(17-36)33(42-30(28(27)39-2)43-13-3-4-14-43)49-19-24-18-48-32(41-24)22-5-9-23(35)10-6-22;/h5-12,18,20,29H,3-4,13-16,19,37-38H2,1H3,(H,40,44);1H/t20-;/m0./s1
• InChIKey: OOWTWVZMWMTWDN-BDQAORGHSA-N
• XLogP: 5.93
• TPSA: 173.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride (CID 161046064) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride.

What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride?

The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride is Cl.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)C(N)N)cc1.

What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride?

The InChIKey is OOWTWVZMWMTWDN-BDQAORGHSA-N. The full InChI is InChI=1S/C34H33ClN8O4S2.ClH/c1-20(40-31(44)29(37)38)34(45)47-16-15-46-25-11-7-21(8-12-25)27-26(17-36)33(42-30(28(27)39-2)43-13-3-4-14-43)49-19-24-18-48-32(41-24)22-5-9-23(35)10-6-22;/h5-12,18,20,29H,3-4,13-16,19,37-38H2,1H3,(H,40,44);1H/t20-;/m0./s1.

What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride?

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride has a molecular weight of 753.74 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2,2-diaminoacetyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 161046064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).