(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H22N4O5S2 — CID 10048772

IUPAC(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CCn4c[n+](CC(=O)N(C)C)cc43)S[C@H]12
InChIInChI=1S/C18H22N4O5S2/c1-9(23)13-15(25)22-14(17(26)27)18(29-16(13)22)28-11-4-5-21-8-20(6-10(11)21)7-12(24)19(2)3/h6,8-9,11,13,16,23H,4-5,7H2,1-3H3/t9-,11+,13+,16-/m1/s1
InChIKeyCJKQYIZWJLKIOT-MVQPRLOUSA-N
MW438.53 g/mol
LogP-1.13
Rot. Bonds6

About (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10048772) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10048772
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CCn4c[n+](CC(=O)N(C)C)cc43)S[C@H]12
InChIInChI=1S/C18H22N4O5S2/c1-9(23)13-15(25)22-14(17(26)27)18(29-16(13)22)28-11-4-5-21-8-20(6-10(11)21)7-12(24)19(2)3/h6,8-9,11,13,16,23H,4-5,7H2,1-3H3/t9-,11+,13+,16-/m1/s1
InChIKeyCJKQYIZWJLKIOT-MVQPRLOUSA-N
XLogP-1.13
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56984072
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10474141
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
CID 10077731
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67911862
sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88699188
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683943
potassium (5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319312
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319333
(5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14456987
(5R,6S)-3-(1,1-dioxothian-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70450846
(5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787469
disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22826566

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10048772) is (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CCn4c[n+](CC(=O)N(C)C)cc43)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CJKQYIZWJLKIOT-MVQPRLOUSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-9(23)13-15(25)22-14(17(26)27)18(29-16(13)22)28-11-4-5-21-8-20(6-10(11)21)7-12(24)19(2)3/h6,8-9,11,13,16,23H,4-5,7H2,1-3H3/t9-,11+,13+,16-/m1/s1.
What are the key properties of (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[(7S)-2-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10048772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).