(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

C40H38N4O12S — CID 70538801

IUPAC(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
SMILESCC1(C)S[C@@H]2[C@H](OCNC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(OC(=O)OCc4ccccc4)cc3)C(=O)N2[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H38N4O12S/c1-39(2)40(36(47)48,21-25-9-5-3-6-10-25)43-34(46)32(35(43)57-39)55-24-41-33(45)31(42-37(49)53-22-27-13-17-29(18-14-27)44(51)52)28-15-19-30(20-16-28)56-38(50)54-23-26-11-7-4-8-12-26/h3-20,31-32,35H,21-24H2,1-2H3,(H,41,45)(H,42,49)(H,47,48)/t31?,32-,35-,40+/m1/s1
InChIKeyVURBOOQHHAMTJX-VFKMAQHZSA-N
MW798.83 g/mol
LogP5.50
Rot. Bonds15

About (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

(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 (PubChem CID 70538801) has the molecular formula C40H38N4O12S and a molecular weight of 798.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70538801
Molecular FormulaC40H38N4O12S
Molecular Weight798.83 g/mol
Exact Mass798.22
IUPAC Name(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
SMILESCC1(C)S[C@@H]2[C@H](OCNC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(OC(=O)OCc4ccccc4)cc3)C(=O)N2[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H38N4O12S/c1-39(2)40(36(47)48,21-25-9-5-3-6-10-25)43-34(46)32(35(43)57-39)55-24-41-33(45)31(42-37(49)53-22-27-13-17-29(18-14-27)44(51)52)28-15-19-30(20-16-28)56-38(50)54-23-26-11-7-4-8-12-26/h3-20,31-32,35H,21-24H2,1-2H3,(H,41,45)(H,42,49)(H,47,48)/t31?,32-,35-,40+/m1/s1
InChIKeyVURBOOQHHAMTJX-VFKMAQHZSA-N
XLogP5.50
TPSA212.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.83
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88643955
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173434900
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[(2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(3-benzyltriazol-4-yl)methyl (4-nitrophenyl) carbonate;N,N-diethylethanamine
CID 159062097
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2[C@H](OCNC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(OC(=O)OCc4ccccc4)cc3)C(=O)N2[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VURBOOQHHAMTJX-VFKMAQHZSA-N. The full InChI is InChI=1S/C40H38N4O12S/c1-39(2)40(36(47)48,21-25-9-5-3-6-10-25)43-34(46)32(35(43)57-39)55-24-41-33(45)31(42-37(49)53-22-27-13-17-29(18-14-27)44(51)52)28-15-19-30(20-16-28)56-38(50)54-23-26-11-7-4-8-12-26/h3-20,31-32,35H,21-24H2,1-2H3,(H,41,45)(H,42,49)(H,47,48)/t31?,32-,35-,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 798.83 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70538801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).