(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H35N5O5S — CID 164517584

IUPAC(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H35N5O5S/c1-13-20-19(14(2)29-23(32)17(27)10-15-8-6-5-7-9-15)25(34)31(20)21(26(35)36)22(13)37-16-11-18(28-12-16)24(33)30(3)4/h5-9,13-14,16-20,28H,10-12,27H2,1-4H3,(H,29,32)(H,35,36)/t13-,14-,16+,17+,18+,19-,20-/m1/s1
InChIKeyQOKIQKUPDAZWQE-WURWIOEBSA-N
MW529.66 g/mol
LogP0.39
Rot. Bonds9

About (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 164517584) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID164517584
Molecular FormulaC26H35N5O5S
Molecular Weight529.66 g/mol
Exact Mass529.24
IUPAC Name(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H35N5O5S/c1-13-20-19(14(2)29-23(32)17(27)10-15-8-6-5-7-9-15)25(34)31(20)21(26(35)36)22(13)37-16-11-18(28-12-16)24(33)30(3)4/h5-9,13-14,16-20,28H,10-12,27H2,1-4H3,(H,29,32)(H,35,36)/t13-,14-,16+,17+,18+,19-,20-/m1/s1
InChIKeyQOKIQKUPDAZWQE-WURWIOEBSA-N
XLogP0.39
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155613624
(4R,5R,6R)-6-[(1R)-1-acetamidoethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117882
(4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517539
(4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349254
(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118280
(4R,5S,6R)-6-[1-[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349176
(4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117736
(4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349309
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118022
(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349069
(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-3-[(3S,5S)-5-[(3S)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348929
(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(dimethylcarbamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349098

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 164517584) is (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QOKIQKUPDAZWQE-WURWIOEBSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-13-20-19(14(2)29-23(32)17(27)10-15-8-6-5-7-9-15)25(34)31(20)21(26(35)36)22(13)37-16-11-18(28-12-16)24(33)30(3)4/h5-9,13-14,16-20,28H,10-12,27H2,1-4H3,(H,29,32)(H,35,36)/t13-,14-,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 529.66 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 164517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).