(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride

C34H37Cl3N8O4S2 — CID 141232453

IUPAC(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.[2H]N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C34H35ClN8O4S2.2ClH/c1-20(34(45)46)41-31(44)28(4-2-3-13-36)40-14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(39)43-33(27(29)17-38)49-19-24-18-48-32(42-24)22-5-9-23(35)10-6-22;;/h5-12,18,20,28,40H,2-4,13-15,19,36H2,1H3,(H2,39,43)(H,41,44)(H,45,46);2*1H/t20-,28-;;/m0../s1/i/hD
InChIKeyPZUWFJPDYPKUJZ-AMLGWKOUSA-N
MW793.22 g/mol
LogP6.04
Rot. Bonds17

About (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride

(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 141232453) has the molecular formula C34H37Cl3N8O4S2 and a molecular weight of 793.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride
PubChem CID141232453
Molecular FormulaC34H37Cl3N8O4S2
Molecular Weight793.22 g/mol
Exact Mass791.15
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.[2H]N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C34H35ClN8O4S2.2ClH/c1-20(34(45)46)41-31(44)28(4-2-3-13-36)40-14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(39)43-33(27(29)17-38)49-19-24-18-48-32(42-24)22-5-9-23(35)10-6-22;;/h5-12,18,20,28,40H,2-4,13-15,19,36H2,1H3,(H2,39,43)(H,41,44)(H,45,46);2*1H/t20-,28-;;/m0../s1/i/hD
InChIKeyPZUWFJPDYPKUJZ-AMLGWKOUSA-N
XLogP6.04
TPSA213.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.22
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride (CID 141232453) is (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride is Cl.Cl.[2H]N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride?
The InChIKey is PZUWFJPDYPKUJZ-AMLGWKOUSA-N. The full InChI is InChI=1S/C34H35ClN8O4S2.2ClH/c1-20(34(45)46)41-31(44)28(4-2-3-13-36)40-14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(39)43-33(27(29)17-38)49-19-24-18-48-32(42-24)22-5-9-23(35)10-6-22;;/h5-12,18,20,28,40H,2-4,13-15,19,36H2,1H3,(H2,39,43)(H,41,44)(H,45,46);2*1H/t20-,28-;;/m0../s1/i/hD.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride?
(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 793.22 g/mol, XLogP of 6.04, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 141232453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).