(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride

C23H26ClN3O9S — CID 139025554

IUPAC(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride
SMILESC[C@@H]1OC(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]2[C@@H]1C(=O)O.Cl
InChIInChI=1S/C23H25N3O9S.ClH/c1-9-16-15(21(30)31)10(2)35-23(34)26(16)17(22(32)33)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29;/h3-6,9-10,13-16,24H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)(H,32,33);1H/t9-,10+,13+,14+,15-,16-;/m1./s1
InChIKeyZDNGWRXGNBIPGL-PEPMDWHKSA-N
MW555.99 g/mol
LogP2.06
Rot. Bonds7

About (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride

(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride (PubChem CID 139025554) has the molecular formula C23H26ClN3O9S and a molecular weight of 555.99 g/mol. Its IUPAC name is (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride
PubChem CID139025554
Molecular FormulaC23H26ClN3O9S
Molecular Weight555.99 g/mol
Exact Mass555.11
IUPAC Name(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride
SMILESC[C@@H]1OC(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]2[C@@H]1C(=O)O.Cl
InChIInChI=1S/C23H25N3O9S.ClH/c1-9-16-15(21(30)31)10(2)35-23(34)26(16)17(22(32)33)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29;/h3-6,9-10,13-16,24H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)(H,32,33);1H/t9-,10+,13+,14+,15-,16-;/m1./s1
InChIKeyZDNGWRXGNBIPGL-PEPMDWHKSA-N
XLogP2.06
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118224144
sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 174762759
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 118716855
3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159375590
3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 170455232
(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(4S,5S)-4-methyl-2,6-dioxo-1,3-dioxan-5-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
CID 11519528
3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24887015
2,2,2-trifluoroethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716911
(4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 166851778
3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139600575
3-[(5S)-1-carboxy-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59032344

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride?
The IUPAC name of (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride (CID 139025554) is (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride is C[C@@H]1OC(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]2[C@@H]1C(=O)O.Cl.
What is the InChIKey of (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride?
The InChIKey is ZDNGWRXGNBIPGL-PEPMDWHKSA-N. The full InChI is InChI=1S/C23H25N3O9S.ClH/c1-9-16-15(21(30)31)10(2)35-23(34)26(16)17(22(32)33)18(9)36-13-7-14(24-8-13)19(27)25-12-5-3-4-11(6-12)20(28)29;/h3-6,9-10,13-16,24H,7-8H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)(H,32,33);1H/t9-,10+,13+,14+,15-,16-;/m1./s1.
What are the key properties of (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride?
(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride has a molecular weight of 555.99 g/mol, XLogP of 2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 139025554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).