5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H20N4O4S — CID 74223558

IUPAC5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)CC12CN
InChIInChI=1S/C13H20N4O4S/c1-7(18)9-11(19)17-10(12(20)21)8(4-13(9,17)5-14)22-3-2-16-6-15/h6-7,9,18H,2-5,14H2,1H3,(H2,15,16)(H,20,21)
InChIKeyDPQDTDZVNMPZRW-UHFFFAOYSA-N
MW328.39 g/mol
LogP-1.06
Rot. Bonds7

About 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 74223558) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID74223558
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)CC12CN
InChIInChI=1S/C13H20N4O4S/c1-7(18)9-11(19)17-10(12(20)21)8(4-13(9,17)5-14)22-3-2-16-6-15/h6-7,9,18H,2-5,14H2,1H3,(H2,15,16)(H,20,21)
InChIKeyDPQDTDZVNMPZRW-UHFFFAOYSA-N
XLogP-1.06
TPSA142.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735
(6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
CID 71749470
(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid
CID 175674355
(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 129320969
3-[2-(aminomethylideneamino)ethylsulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13132540
(5R,6S)-3-[3-(aminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10516939
3-[3-(aminomethylideneamino)propylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506736
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 152979386
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 74223558) is 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)CC12CN.
What is the InChIKey of 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DPQDTDZVNMPZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-7(18)9-11(19)17-10(12(20)21)8(4-13(9,17)5-14)22-3-2-16-6-15/h6-7,9,18H,2-5,14H2,1H3,(H2,15,16)(H,20,21).
What are the key properties of 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 74223558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).