(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C36H36N6O15S — CID 100913841

IUPAC(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)CCC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2S1=O
InChIInChI=1S/C36H36N6O15S/c1-36(2)30(34(46)56-19-22-8-14-25(15-9-22)41(50)51)39-31(44)29(32(39)58(36)54)38-28(43)5-3-4-27(33(45)55-18-21-6-12-24(13-7-21)40(48)49)37-35(47)57-20-23-10-16-26(17-11-23)42(52)53/h6-17,27,29-30,32H,3-5,18-20H2,1-2H3,(H,37,47)(H,38,43)/t27-,29-,30+,32-,58?/m1/s1
InChIKeyYOUXNGWMZLIESZ-WHYFSQQPSA-N
MW824.78 g/mol
LogP3.23
Rot. Bonds17

About (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 100913841) has the molecular formula C36H36N6O15S and a molecular weight of 824.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID100913841
Molecular FormulaC36H36N6O15S
Molecular Weight824.78 g/mol
Exact Mass824.20
IUPAC Name(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)CCC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2S1=O
InChIInChI=1S/C36H36N6O15S/c1-36(2)30(34(46)56-19-22-8-14-25(15-9-22)41(50)51)39-31(44)29(32(39)58(36)54)38-28(43)5-3-4-27(33(45)55-18-21-6-12-24(13-7-21)40(48)49)37-35(47)57-20-23-10-16-26(17-11-23)42(52)53/h6-17,27,29-30,32H,3-5,18-20H2,1-2H3,(H,37,47)(H,38,43)/t27-,29-,30+,32-,58?/m1/s1
InChIKeyYOUXNGWMZLIESZ-WHYFSQQPSA-N
XLogP3.23
TPSA286.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817423
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10941074
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610277
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-nitrophenyl)methyl (6S)-3-methylidene-7-[[2-(4-nitrophenyl)acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798033
benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635248
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 149253406
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 100913841) is (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)CCC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2S1=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YOUXNGWMZLIESZ-WHYFSQQPSA-N. The full InChI is InChI=1S/C36H36N6O15S/c1-36(2)30(34(46)56-19-22-8-14-25(15-9-22)41(50)51)39-31(44)29(32(39)58(36)54)38-28(43)5-3-4-27(33(45)55-18-21-6-12-24(13-7-21)40(48)49)37-35(47)57-20-23-10-16-26(17-11-23)42(52)53/h6-17,27,29-30,32H,3-5,18-20H2,1-2H3,(H,37,47)(H,38,43)/t27-,29-,30+,32-,58?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 824.78 g/mol, XLogP of 3.23, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 100913841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).