4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate

C39H48N4O15S2 — CID 70471723

IUPAC4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1)c1ccccc1
InChIInChI=1S/C39H48N4O15S2/c1-20(16-26(45)54-6)40-27(21-10-8-7-9-11-21)31(46)41-28-32(47)43-29(38(2,3)59-33(28)43)36(50)57-18-55-34(48)22-12-14-23(15-13-22)35(49)56-19-58-37(51)30-39(4,5)60(52,53)25-17-24(44)42(25)30/h7-11,16,22-23,25,27-30,33,40H,12-15,17-19H2,1-6H3,(H,41,46)/t22?,23?,25-,27?,28-,29+,30+,33-/m1/s1
InChIKeyDKWDZYNIDUEVQW-GVCSZLLLSA-N
MW876.96 g/mol
LogP0.97
Rot. Bonds14

About 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate

4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate (PubChem CID 70471723) has the molecular formula C39H48N4O15S2 and a molecular weight of 876.96 g/mol. Its IUPAC name is 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate
PubChem CID70471723
Molecular FormulaC39H48N4O15S2
Molecular Weight876.96 g/mol
Exact Mass876.26
IUPAC Name4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1)c1ccccc1
InChIInChI=1S/C39H48N4O15S2/c1-20(16-26(45)54-6)40-27(21-10-8-7-9-11-21)31(46)41-28-32(47)43-29(38(2,3)59-33(28)43)36(50)57-18-55-34(48)22-12-14-23(15-13-22)35(49)56-19-58-37(51)30-39(4,5)60(52,53)25-17-24(44)42(25)30/h7-11,16,22-23,25,27-30,33,40H,12-15,17-19H2,1-6H3,(H,41,46)/t22?,23?,25-,27?,28-,29+,30+,33-/m1/s1
InChIKeyDKWDZYNIDUEVQW-GVCSZLLLSA-N
XLogP0.97
TPSA247.39 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.96
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70500597
(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxymethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 2175
benzyl (2S,5R,6R)-6-[[2-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464049
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonyloxymethyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54161666
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonyloxymethyl (2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54285397
[5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70491405
sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70509019
[(5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid;dihydrate
CID 71775005
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 13491452
(2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70508055
[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70531456
2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 70480624

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate (CID 70471723) is 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate is COC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1CCC(C(=O)OCOC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1)c1ccccc1.
What is the InChIKey of 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is DKWDZYNIDUEVQW-GVCSZLLLSA-N. The full InChI is InChI=1S/C39H48N4O15S2/c1-20(16-26(45)54-6)40-27(21-10-8-7-9-11-21)31(46)41-28-32(47)43-29(38(2,3)59-33(28)43)36(50)57-18-55-34(48)22-12-14-23(15-13-22)35(49)56-19-58-37(51)30-39(4,5)60(52,53)25-17-24(44)42(25)30/h7-11,16,22-23,25,27-30,33,40H,12-15,17-19H2,1-6H3,(H,41,46)/t22?,23?,25-,27?,28-,29+,30+,33-/m1/s1.
What are the key properties of 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate?
4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 876.96 g/mol, XLogP of 0.97, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-[[(2S,5R,6R)-6-[[2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 70471723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).