(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H34N2O6S — CID 22802169

IUPAC(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCOc1cccc(OCCCC)c1C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C24H34N2O6S/c1-6-8-13-31-15-11-10-12-16(32-14-9-7-2)17(15)19(27)25-24(5)21(30)26-18(20(28)29)23(3,4)33-22(24)26/h10-12,18,22H,6-9,13-14H2,1-5H3,(H,25,27)(H,28,29)/t18-,22+,24-/m0/s1
InChIKeyFHCDSOYLXABWTE-ANJVHQHFSA-N
MW478.61 g/mol
LogP3.68
Rot. Bonds11

About (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802169) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802169
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCOc1cccc(OCCCC)c1C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C24H34N2O6S/c1-6-8-13-31-15-11-10-12-16(32-14-9-7-2)17(15)19(27)25-24(5)21(30)26-18(20(28)29)23(3,4)33-22(24)26/h10-12,18,22H,6-9,13-14H2,1-5H3,(H,25,27)(H,28,29)/t18-,22+,24-/m0/s1
InChIKeyFHCDSOYLXABWTE-ANJVHQHFSA-N
XLogP3.68
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R,6S)-6-[[2-[4-(aminomethoxy)phenyl]acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602277
(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802203
(2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554279
(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22790999
(2S,5R)-6-[[2-amino-2-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
(2S,5R)-6-acetyl-6-[(2-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54108982
(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602460
(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54047030
(2S,5R)-6-[[2-amino-2-(2-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54532137
(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22796471
(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54137920
2,6-dibutoxy-N-(2-phenylethyl)benzamide
CID 3790486

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802169) is (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCOc1cccc(OCCCC)c1C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FHCDSOYLXABWTE-ANJVHQHFSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-6-8-13-31-15-11-10-12-16(32-14-9-7-2)17(15)19(27)25-24(5)21(30)26-18(20(28)29)23(3,4)33-22(24)26/h10-12,18,22H,6-9,13-14H2,1-5H3,(H,25,27)(H,28,29)/t18-,22+,24-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[(2,6-dibutoxybenzoyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).