[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid

C36H36N4O11S2 — CID 88652897

IUPAC[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid
SMILESCC(=O)Oc1ccc(C(C(=O)N[C@@]2(C(=O)OCc3ccccc3)N3C(=S)[C@@H](C)[C@H]3SC2(C)C)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C36H36N4O11S2/c1-20-31(52)39-32(20)53-35(4,5)36(39,33(44)49-19-24-9-7-6-8-10-24)37-30(43)29(25-13-16-27(50-21(2)41)28(17-25)51-22(3)42)38(34(45)46)18-23-11-14-26(15-12-23)40(47)48/h6-17,20,29,32H,18-19H2,1-5H3,(H,37,43)(H,45,46)/t20-,29?,32-,36+/m1/s1
InChIKeyZZDRLEUORAJCFV-ZMVXXSBRSA-N
MW764.84 g/mol
LogP5.35
Rot. Bonds12

About [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid

[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid (PubChem CID 88652897) has the molecular formula C36H36N4O11S2 and a molecular weight of 764.84 g/mol. Its IUPAC name is [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid
PubChem CID88652897
Molecular FormulaC36H36N4O11S2
Molecular Weight764.84 g/mol
Exact Mass764.18
IUPAC Name[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid
SMILESCC(=O)Oc1ccc(C(C(=O)N[C@@]2(C(=O)OCc3ccccc3)N3C(=S)[C@@H](C)[C@H]3SC2(C)C)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C36H36N4O11S2/c1-20-31(52)39-32(20)53-35(4,5)36(39,33(44)49-19-24-9-7-6-8-10-24)37-30(43)29(25-13-16-27(50-21(2)41)28(17-25)51-22(3)42)38(34(45)46)18-23-11-14-26(15-12-23)40(47)48/h6-17,20,29,32H,18-19H2,1-5H3,(H,37,43)(H,45,46)/t20-,29?,32-,36+/m1/s1
InChIKeyZZDRLEUORAJCFV-ZMVXXSBRSA-N
XLogP5.35
TPSA194.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid with MolForge

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Related Compounds

(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
(2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88619703
(2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88734114
benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
CID 88696856
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70636784
(4-nitrophenyl)methyl 2-[(2R,3R)-3-amino-1-(hydroxymethyl)-4-oxoazetidin-2-yl]sulfanyl-2-phenylacetate
CID 139675460
(2S,5R,6R)-2-benzyl-3,3-dimethyl-6-[[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]methoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70538801
(1R)-1-(3,4-diacetyloxy-5-chlorophenyl)-2-[[(2R,5R,6S)-2-methoxy-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethanesulfonic acid;N,N-diethylethanamine
CID 88734622
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid?
The IUPAC name of [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid (CID 88652897) is [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid is CC(=O)Oc1ccc(C(C(=O)N[C@@]2(C(=O)OCc3ccccc3)N3C(=S)[C@@H](C)[C@H]3SC2(C)C)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1OC(C)=O.
What is the InChIKey of [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid?
The InChIKey is ZZDRLEUORAJCFV-ZMVXXSBRSA-N. The full InChI is InChI=1S/C36H36N4O11S2/c1-20-31(52)39-32(20)53-35(4,5)36(39,33(44)49-19-24-9-7-6-8-10-24)37-30(43)29(25-13-16-27(50-21(2)41)28(17-25)51-22(3)42)38(34(45)46)18-23-11-14-26(15-12-23)40(47)48/h6-17,20,29,32H,18-19H2,1-5H3,(H,37,43)(H,45,46)/t20-,29?,32-,36+/m1/s1.
What are the key properties of [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid?
[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid has a molecular weight of 764.84 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 88652897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).