[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate

C37H44N6O12S — CID 101494040

IUPAC[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
SMILESCOc1ccc(N2C(=S)N(/C(=N/N(C(=O)N3CCOCC3)C(=O)N3CCOCC3)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]32)cc1
InChIInChI=1S/C37H44N6O12S/c1-23(44)52-22-29(53-24(2)45)31-32(54-25(3)46)30-34(55-31)41(27-10-12-28(49-4)13-11-27)37(56)42(30)33(26-8-6-5-7-9-26)38-43(35(47)39-14-18-50-19-15-39)36(48)40-16-20-51-21-17-40/h5-13,29-32,34H,14-22H2,1-4H3/b38-33+/t29-,30-,31-,32-,34+/m1/s1
InChIKeyIJLKFZPPGHXVRG-WCQQILGESA-N
MW796.86 g/mol
LogP2.19
Rot. Bonds9

About [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate (PubChem CID 101494040) has the molecular formula C37H44N6O12S and a molecular weight of 796.86 g/mol. Its IUPAC name is [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
PubChem CID101494040
Molecular FormulaC37H44N6O12S
Molecular Weight796.86 g/mol
Exact Mass796.27
IUPAC Name[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
SMILESCOc1ccc(N2C(=S)N(/C(=N/N(C(=O)N3CCOCC3)C(=O)N3CCOCC3)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]32)cc1
InChIInChI=1S/C37H44N6O12S/c1-23(44)52-22-29(53-24(2)45)31-32(54-25(3)46)30-34(55-31)41(27-10-12-28(49-4)13-11-27)37(56)42(30)33(26-8-6-5-7-9-26)38-43(35(47)39-14-18-50-19-15-39)36(48)40-16-20-51-21-17-40/h5-13,29-32,34H,14-22H2,1-4H3/b38-33+/t29-,30-,31-,32-,34+/m1/s1
InChIKeyIJLKFZPPGHXVRG-WCQQILGESA-N
XLogP2.19
TPSA178.52 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
CID 101494043
[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
CID 25085912
[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate
CID 10582683
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
CID 23250979
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 9130673
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate (CID 101494040) is [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate is COc1ccc(N2C(=S)N(/C(=N/N(C(=O)N3CCOCC3)C(=O)N3CCOCC3)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@@H]32)cc1.
What is the InChIKey of [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate?
The InChIKey is IJLKFZPPGHXVRG-WCQQILGESA-N. The full InChI is InChI=1S/C37H44N6O12S/c1-23(44)52-22-29(53-24(2)45)31-32(54-25(3)46)30-34(55-31)41(27-10-12-28(49-4)13-11-27)37(56)42(30)33(26-8-6-5-7-9-26)38-43(35(47)39-14-18-50-19-15-39)36(48)40-16-20-51-21-17-40/h5-13,29-32,34H,14-22H2,1-4H3/b38-33+/t29-,30-,31-,32-,34+/m1/s1.
What are the key properties of [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate has a molecular weight of 796.86 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 101494040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).