[(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

C36H41N7O13S — CID 101494043

IUPAC[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)N(/C(=N/N(C(=O)N1CCOCC1)C(=O)N1CCOCC1)c1ccccc1)C(=S)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H41N7O13S/c1-22(44)53-21-28(54-23(2)45)30-31(55-24(3)46)29-33(56-30)40(26-9-11-27(12-10-26)43(49)50)36(57)41(29)32(25-7-5-4-6-8-25)37-42(34(47)38-13-17-51-18-14-38)35(48)39-15-19-52-20-16-39/h4-12,28-31,33H,13-21H2,1-3H3/b37-32+/t28-,29-,30-,31-,33+/m1/s1
InChIKeyKCHHZBPVJLSKTQ-OUEPKGSGSA-N
MW811.83 g/mol
LogP2.09
Rot. Bonds9

About [(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

[(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 (PubChem CID 101494043) has the molecular formula C36H41N7O13S and a molecular weight of 811.83 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-nitrophenyl)-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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
PubChem CID101494043
Molecular FormulaC36H41N7O13S
Molecular Weight811.83 g/mol
Exact Mass811.25
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)N(/C(=N/N(C(=O)N1CCOCC1)C(=O)N1CCOCC1)c1ccccc1)C(=S)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H41N7O13S/c1-22(44)53-21-28(54-23(2)45)30-31(55-24(3)46)29-33(56-30)40(26-9-11-27(12-10-26)43(49)50)36(57)41(29)32(25-7-5-4-6-8-25)37-42(34(47)38-13-17-51-18-14-38)35(48)39-15-19-52-20-16-39/h4-12,28-31,33H,13-21H2,1-3H3/b37-32+/t28-,29-,30-,31-,33+/m1/s1
InChIKeyKCHHZBPVJLSKTQ-OUEPKGSGSA-N
XLogP2.09
TPSA212.43 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.83
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 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-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
CID 101494040
[(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
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 39355399
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
CID 23250979
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 11734506
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
[(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
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
CID 125028808

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-nitrophenyl)-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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate (CID 101494043) is [(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.
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-nitrophenyl)-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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)N(/C(=N/N(C(=O)N1CCOCC1)C(=O)N1CCOCC1)c1ccccc1)C(=S)N2c1ccc([N+](=O)[O-])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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate?
The InChIKey is KCHHZBPVJLSKTQ-OUEPKGSGSA-N. The full InChI is InChI=1S/C36H41N7O13S/c1-22(44)53-21-28(54-23(2)45)30-31(55-24(3)46)29-33(56-30)40(26-9-11-27(12-10-26)43(49)50)36(57)41(29)32(25-7-5-4-6-8-25)37-42(34(47)38-13-17-51-18-14-38)35(48)39-15-19-52-20-16-39/h4-12,28-31,33H,13-21H2,1-3H3/b37-32+/t28-,29-,30-,31-,33+/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-nitrophenyl)-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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate has a molecular weight of 811.83 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 15 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-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 101494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).