benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C39H40N6O11S — CID 88619667

IUPACbenzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@]3(NC=O)C(=O)OCc2ccccc2)c2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C39H40N6O11S/c1-4-43-19-20-44(33(50)32(43)49)36(52)42-28(26-15-17-27(18-16-26)56-37(53)55-22-25-13-9-6-10-14-25)30(47)41-29-31(48)45-34(29)57-38(2,3)39(45,40-23-46)35(51)54-21-24-11-7-5-8-12-24/h5-18,23,28-29,34H,4,19-22H2,1-3H3,(H,40,46)(H,41,47)(H,42,52)/t28?,29-,34+,39-/m0/s1
InChIKeyIPGYWKXBEMAWDL-RBQXZNNASA-N
MW800.85 g/mol
LogP2.21
Rot. Bonds13

About benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88619667) has the molecular formula C39H40N6O11S and a molecular weight of 800.85 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88619667
Molecular FormulaC39H40N6O11S
Molecular Weight800.85 g/mol
Exact Mass800.25
IUPAC Namebenzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@]3(NC=O)C(=O)OCc2ccccc2)c2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C39H40N6O11S/c1-4-43-19-20-44(33(50)32(43)49)36(52)42-28(26-15-17-27(18-16-26)56-37(53)55-22-25-13-9-6-10-14-25)30(47)41-29-31(48)45-34(29)57-38(2,3)39(45,40-23-46)35(51)54-21-24-11-7-5-8-12-24/h5-18,23,28-29,34H,4,19-22H2,1-3H3,(H,40,46)(H,41,47)(H,42,52)/t28?,29-,34+,39-/m0/s1
InChIKeyIPGYWKXBEMAWDL-RBQXZNNASA-N
XLogP2.21
TPSA210.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,5R,6S)-6-formamido-3,3-dimethyl-2-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56612341
benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88643820
sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88619668
(2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619080
(2S,5R,6S)-2-formamido-3,3-dimethyl-6-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57032559
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18608064
(2S,5R,6R)-2-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88653063
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
(2S,5R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59024672
benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14538851
sodium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23702394
(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88721328

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88619667) is benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@]3(NC=O)C(=O)OCc2ccccc2)c2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)C1=O.
What is the InChIKey of benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IPGYWKXBEMAWDL-RBQXZNNASA-N. The full InChI is InChI=1S/C39H40N6O11S/c1-4-43-19-20-44(33(50)32(43)49)36(52)42-28(26-15-17-27(18-16-26)56-37(53)55-22-25-13-9-6-10-14-25)30(47)41-29-31(48)45-34(29)57-38(2,3)39(45,40-23-46)35(51)54-21-24-11-7-5-8-12-24/h5-18,23,28-29,34H,4,19-22H2,1-3H3,(H,40,46)(H,41,47)(H,42,52)/t28?,29-,34+,39-/m0/s1.
What are the key properties of benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 800.85 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88619667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).