ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride

C27H35ClN4O4S2 — CID 21155270

IUPACethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride
SMILESCCOC(=O)[C@@H](N)CSSCc1c(C)c(OC)cc[n+]1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.[Cl-]
InChIInChI=1S/C27H35N4O4S2.ClH/c1-8-35-23(32)18(28)13-36-37-14-21-15(2)22(34-7)9-10-31(21)25-29-19-11-16-17(12-20(19)30-25)27(5,6)24(33)26(16,3)4;/h9-12,18H,8,13-14,28H2,1-7H3,(H,29,30);1H/q+1;/p-1/t18-;/m0./s1
InChIKeyWSHSGZIBEPHPNO-FERBBOLQSA-M
MW579.19 g/mol
LogP1.07
Rot. Bonds9

About ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride

ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride (PubChem CID 21155270) has the molecular formula C27H35ClN4O4S2 and a molecular weight of 579.19 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride
PubChem CID21155270
Molecular FormulaC27H35ClN4O4S2
Molecular Weight579.19 g/mol
Exact Mass578.18
IUPAC Nameethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride
SMILESCCOC(=O)[C@@H](N)CSSCc1c(C)c(OC)cc[n+]1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.[Cl-]
InChIInChI=1S/C27H35N4O4S2.ClH/c1-8-35-23(32)18(28)13-36-37-14-21-15(2)22(34-7)9-10-31(21)25-29-19-11-16-17(12-20(19)30-25)27(5,6)24(33)26(16,3)4;/h9-12,18H,8,13-14,28H2,1-7H3,(H,29,30);1H/q+1;/p-1/t18-;/m0./s1
InChIKeyWSHSGZIBEPHPNO-FERBBOLQSA-M
XLogP1.07
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride?
The IUPAC name of ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride (CID 21155270) is ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride.
What is the SMILES notation for ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride?
The canonical SMILES for ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride is CCOC(=O)[C@@H](N)CSSCc1c(C)c(OC)cc[n+]1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)C3(C)C.[Cl-].
What is the InChIKey of ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride?
The InChIKey is WSHSGZIBEPHPNO-FERBBOLQSA-M. The full InChI is InChI=1S/C27H35N4O4S2.ClH/c1-8-35-23(32)18(28)13-36-37-14-21-15(2)22(34-7)9-10-31(21)25-29-19-11-16-17(12-20(19)30-25)27(5,6)24(33)26(16,3)4;/h9-12,18H,8,13-14,28H2,1-7H3,(H,29,30);1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride?
ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride has a molecular weight of 579.19 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride is sourced from PubChem (CID 21155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).