2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide

C26H40Cl2N4O3S2 — CID 10327396

IUPAC2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
SMILESCC/C(=N\OC)[C@@H]1C2C(O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2CCCN(CCS)CC(=O)NCCS
InChIInChI=1S/C26H40Cl2N4O3S2/c1-3-22(30-35-2)25-19(17-5-6-20(27)21(28)13-17)14-18-15-23(33)26(25)32(18)9-4-8-31(10-12-37)16-24(34)29-7-11-36/h5-6,13,18-19,23,25-26,33,36-37H,3-4,7-12,14-16H2,1-2H3,(H,29,34)/b30-22+/t18?,19-,23?,25+,26?/m0/s1
InChIKeyVNYRDTHAEIOHNT-WBMQITBMSA-N
MW591.67 g/mol
LogP3.98
Rot. Bonds14

About 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide

2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide (PubChem CID 10327396) has the molecular formula C26H40Cl2N4O3S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
PubChem CID10327396
Molecular FormulaC26H40Cl2N4O3S2
Molecular Weight591.67 g/mol
Exact Mass590.19
IUPAC Name2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
SMILESCC/C(=N\OC)[C@@H]1C2C(O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2CCCN(CCS)CC(=O)NCCS
InChIInChI=1S/C26H40Cl2N4O3S2/c1-3-22(30-35-2)25-19(17-5-6-20(27)21(28)13-17)14-18-15-23(33)26(25)32(18)9-4-8-31(10-12-37)16-24(34)29-7-11-36/h5-6,13,18-19,23,25-26,33,36-37H,3-4,7-12,14-16H2,1-2H3,(H,29,34)/b30-22+/t18?,19-,23?,25+,26?/m0/s1
InChIKeyVNYRDTHAEIOHNT-WBMQITBMSA-N
XLogP3.98
TPSA77.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide (CID 10327396) is 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide is CC/C(=N\OC)[C@@H]1C2C(O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2CCCN(CCS)CC(=O)NCCS.
What is the InChIKey of 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The InChIKey is VNYRDTHAEIOHNT-WBMQITBMSA-N. The full InChI is InChI=1S/C26H40Cl2N4O3S2/c1-3-22(30-35-2)25-19(17-5-6-20(27)21(28)13-17)14-18-15-23(33)26(25)32(18)9-4-8-31(10-12-37)16-24(34)29-7-11-36/h5-6,13,18-19,23,25-26,33,36-37H,3-4,7-12,14-16H2,1-2H3,(H,29,34)/b30-22+/t18?,19-,23?,25+,26?/m0/s1.
What are the key properties of 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide has a molecular weight of 591.67 g/mol, XLogP of 3.98, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 10327396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).