3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium

C28H37N4O5S+ — CID 11512206

IUPAC3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium
SMILES[H]/N=C(\N)SCCC[N+](C)(C)Cc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cccc12
InChIInChI=1S/C28H36N4O5S/c1-16-21(25(27(35)36)31-24(16)23(17(2)33)26(31)34)15-37-22-11-6-9-19-18(8-5-10-20(19)22)14-32(3,4)12-7-13-38-28(29)30/h5-6,8-11,16-17,23-24,33H,7,12-15H2,1-4H3,(H3-,29,30,35,36)/p+1/t16-,17+,23+,24+/m0/s1
InChIKeyZLGLKAUJIJGRFA-SMGXNKOPSA-O
MW541.69 g/mol
LogP3.01
Rot. Bonds11

About 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium

3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium (PubChem CID 11512206) has the molecular formula C28H37N4O5S+ and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium
PubChem CID11512206
Molecular FormulaC28H37N4O5S+
Molecular Weight541.69 g/mol
Exact Mass541.25
IUPAC Name3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium
SMILES[H]/N=C(\N)SCCC[N+](C)(C)Cc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cccc12
InChIInChI=1S/C28H36N4O5S/c1-16-21(25(27(35)36)31-24(16)23(17(2)33)26(31)34)15-37-22-11-6-9-19-18(8-5-10-20(19)22)14-32(3,4)12-7-13-38-28(29)30/h5-6,8-11,16-17,23-24,33H,7,12-15H2,1-4H3,(H3-,29,30,35,36)/p+1/t16-,17+,23+,24+/m0/s1
InChIKeyZLGLKAUJIJGRFA-SMGXNKOPSA-O
XLogP3.01
TPSA136.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.01
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium?
The IUPAC name of 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium (CID 11512206) is 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium.
What is the SMILES notation for 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium?
The canonical SMILES for 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium is [H]/N=C(\N)SCCC[N+](C)(C)Cc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cccc12.
What is the InChIKey of 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium?
The InChIKey is ZLGLKAUJIJGRFA-SMGXNKOPSA-O. The full InChI is InChI=1S/C28H36N4O5S/c1-16-21(25(27(35)36)31-24(16)23(17(2)33)26(31)34)15-37-22-11-6-9-19-18(8-5-10-20(19)22)14-32(3,4)12-7-13-38-28(29)30/h5-6,8-11,16-17,23-24,33H,7,12-15H2,1-4H3,(H3-,29,30,35,36)/p+1/t16-,17+,23+,24+/m0/s1.
What are the key properties of 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium?
3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium has a molecular weight of 541.69 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylsulfanylpropyl-[[5-[[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-dimethylazanium is sourced from PubChem (CID 11512206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).