sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C57H60N7NaO19S — CID 23684406

IUPACsodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)N[C@@H](CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)cc1OC(C)=O.[Na+]
InChIInChI=1S/C57H61N7O19S.Na/c1-30(65)79-40-26-24-36(29-42(40)81-32(3)67)48(70)59-38(22-14-15-28-58-49(71)37-21-16-23-41(80-31(2)66)46(37)82-33(4)68)50(72)60-39(25-27-43(69)63(7)83-56(78)35-19-12-9-13-20-35)51(73)61-44(34-17-10-8-11-18-34)52(74)62-45-53(75)64-47(55(76)77)57(5,6)84-54(45)64;/h8-13,16-21,23-24,26,29,38-39,44-45,47,54H,14-15,22,25,27-28H2,1-7H3,(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,76,77);/q;+1/p-1/t38-,39-,44+,45+,47?,54?;/m0./s1
InChIKeySFZLUIHBLPCKGV-QMMWTZHXSA-M
MW1202.19 g/mol
LogP-1.26
Rot. Bonds24

About sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23684406) has the molecular formula C57H60N7NaO19S and a molecular weight of 1202.19 g/mol. Its IUPAC name is sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23684406
Molecular FormulaC57H60N7NaO19S
Molecular Weight1202.19 g/mol
Exact Mass1201.36
IUPAC Namesodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)N[C@@H](CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)cc1OC(C)=O.[Na+]
InChIInChI=1S/C57H61N7O19S.Na/c1-30(65)79-40-26-24-36(29-42(40)81-32(3)67)48(70)59-38(22-14-15-28-58-49(71)37-21-16-23-41(80-31(2)66)46(37)82-33(4)68)50(72)60-39(25-27-43(69)63(7)83-56(78)35-19-12-9-13-20-35)51(73)61-44(34-17-10-8-11-18-34)52(74)62-45-53(75)64-47(55(76)77)57(5,6)84-54(45)64;/h8-13,16-21,23-24,26,29,38-39,44-45,47,54H,14-15,22,25,27-28H2,1-7H3,(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,76,77);/q;+1/p-1/t38-,39-,44+,45+,47?,54?;/m0./s1
InChIKeySFZLUIHBLPCKGV-QMMWTZHXSA-M
XLogP-1.26
TPSA357.75 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22812724
[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
CID 118893111
[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 70192717
(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 166789533
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
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
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 22822022
sodium (5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131711643
sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 163203570
(5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium
CID 131711638
(7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid
CID 161014670
sodium (2S,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139025655

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23684406) is sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)Oc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)N[C@@H](CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)cc1OC(C)=O.[Na+].
What is the InChIKey of sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SFZLUIHBLPCKGV-QMMWTZHXSA-M. The full InChI is InChI=1S/C57H61N7O19S.Na/c1-30(65)79-40-26-24-36(29-42(40)81-32(3)67)48(70)59-38(22-14-15-28-58-49(71)37-21-16-23-41(80-31(2)66)46(37)82-33(4)68)50(72)60-39(25-27-43(69)63(7)83-56(78)35-19-12-9-13-20-35)51(73)61-44(34-17-10-8-11-18-34)52(74)62-45-53(75)64-47(55(76)77)57(5,6)84-54(45)64;/h8-13,16-21,23-24,26,29,38-39,44-45,47,54H,14-15,22,25,27-28H2,1-7H3,(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,74)(H,76,77);/q;+1/p-1/t38-,39-,44+,45+,47?,54?;/m0./s1.
What are the key properties of sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1202.19 g/mol, XLogP of -1.26, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-6-[[(2R)-2-[[(2S)-5-[benzoyloxy(methyl)amino]-2-[[(2S)-6-[(2,3-diacetyloxybenzoyl)amino]-2-[(3,4-diacetyloxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23684406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).