(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

C34H44ClN3O12S2 — CID 88734622

IUPAC(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
SMILESCCN(CC)CC.CO[C@@]1(C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)[C@@H](c3cc(Cl)c(OC(C)=O)c(OC(C)=O)c3)S(=O)(=O)O)[C@H]2SC1(C)C
InChIInChI=1S/C28H29ClN2O12S2.C6H15N/c1-14(32)42-19-12-17(11-18(29)21(19)43-15(2)33)22(45(37,38)39)23(34)30-20-24(35)31-25(20)44-27(3,4)28(31,40-5)26(36)41-13-16-9-7-6-8-10-16;1-4-7(5-2)6-3/h6-12,20,22,25H,13H2,1-5H3,(H,30,34)(H,37,38,39);4-6H2,1-3H3/t20-,22+,25+,28+;/m0./s1
InChIKeyAUMOQVOURNISQQ-QBTGSIFVSA-N
MW786.32 g/mol
LogP3.73
Rot. Bonds13

About (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

(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 (PubChem CID 88734622) has the molecular formula C34H44ClN3O12S2 and a molecular weight of 786.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88734622
Molecular FormulaC34H44ClN3O12S2
Molecular Weight786.32 g/mol
Exact Mass785.21
IUPAC Name(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
SMILESCCN(CC)CC.CO[C@@]1(C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)[C@@H](c3cc(Cl)c(OC(C)=O)c(OC(C)=O)c3)S(=O)(=O)O)[C@H]2SC1(C)C
InChIInChI=1S/C28H29ClN2O12S2.C6H15N/c1-14(32)42-19-12-17(11-18(29)21(19)43-15(2)33)22(45(37,38)39)23(34)30-20-24(35)31-25(20)44-27(3,4)28(31,40-5)26(36)41-13-16-9-7-6-8-10-16;1-4-7(5-2)6-3/h6-12,20,22,25H,13H2,1-5H3,(H,30,34)(H,37,38,39);4-6H2,1-3H3/t20-,22+,25+,28+;/m0./s1
InChIKeyAUMOQVOURNISQQ-QBTGSIFVSA-N
XLogP3.73
TPSA195.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70468853
benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70588032
(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
2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 88706298
benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70480631
[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
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
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
benzyl (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-carboxylate;hydrochloride
CID 70464138
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88725212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)CC.CO[C@@]1(C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)[C@@H](c3cc(Cl)c(OC(C)=O)c(OC(C)=O)c3)S(=O)(=O)O)[C@H]2SC1(C)C.
What is the InChIKey of (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?
The InChIKey is AUMOQVOURNISQQ-QBTGSIFVSA-N. The full InChI is InChI=1S/C28H29ClN2O12S2.C6H15N/c1-14(32)42-19-12-17(11-18(29)21(19)43-15(2)33)22(45(37,38)39)23(34)30-20-24(35)31-25(20)44-27(3,4)28(31,40-5)26(36)41-13-16-9-7-6-8-10-16;1-4-7(5-2)6-3/h6-12,20,22,25H,13H2,1-5H3,(H,30,34)(H,37,38,39);4-6H2,1-3H3/t20-,22+,25+,28+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 786.32 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88734622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).