(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

C23H35N5O5S — CID 170349176

IUPAC(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
SMILESCC(NC(=O)[C@H]1CC[C@@H](N)C1)[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/C23H35N5O5S/c1-10-17-16(11(2)26-20(29)12-5-6-13(24)7-12)22(31)28(17)18(23(32)33)19(10)34-14-8-15(25-9-14)21(30)27(3)4/h10-17,25H,5-9,24H2,1-4H3,(H,26,29)(H,32,33)/t10-,11?,12+,13-,14+,15+,16-,17-/m1/s1
InChIKeyIKNBVQJNWMXAQT-MYXFKLOYSA-N
MW493.63 g/mol
LogP-0.06
Rot. Bonds7

About (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

(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 (PubChem CID 170349176) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170349176
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Name(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
SMILESCC(NC(=O)[C@H]1CC[C@@H](N)C1)[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/C23H35N5O5S/c1-10-17-16(11(2)26-20(29)12-5-6-13(24)7-12)22(31)28(17)18(23(32)33)19(10)34-14-8-15(25-9-14)21(30)27(3)4/h10-17,25H,5-9,24H2,1-4H3,(H,26,29)(H,32,33)/t10-,11?,12+,13-,14+,15+,16-,17-/m1/s1
InChIKeyIKNBVQJNWMXAQT-MYXFKLOYSA-N
XLogP-0.06
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[1-[[2-(dimethylamino)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 170349031
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-(1,3-thiazolidine-4-carbonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349239
(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,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-[(1R)-1-[(3-amino-2,2-difluoropropanoyl)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 164517541
(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,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
(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-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 159153774
(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,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349286
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)[C@H]1CC[C@@H](N)C1)[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-[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?
The InChIKey is IKNBVQJNWMXAQT-MYXFKLOYSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-10-17-16(11(2)26-20(29)12-5-6-13(24)7-12)22(31)28(17)18(23(32)33)19(10)34-14-8-15(25-9-14)21(30)27(3)4/h10-17,25H,5-9,24H2,1-4H3,(H,26,29)(H,32,33)/t10-,11?,12+,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.63 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170349176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).