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

C20H32N6O6S2 — CID 170348919

IUPAC(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CCCN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H32N6O6S2/c1-9-15-14(10(2)25-18(27)13-4-3-5-22-13)19(28)26(15)16(20(29)30)17(9)33-12-6-11(23-8-12)7-24-34(21,31)32/h9-15,22-24H,3-8H2,1-2H3,(H,25,27)(H,29,30)(H2,21,31,32)/t9-,10?,11+,12+,13+,14-,15-/m1/s1
InChIKeyJYUVWWNIAMSHJT-FURKMZJQSA-N
MW516.65 g/mol
LogP-1.73
Rot. Bonds9

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

(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348919) has the molecular formula C20H32N6O6S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID170348919
Molecular FormulaC20H32N6O6S2
Molecular Weight516.65 g/mol
Exact Mass516.18
IUPAC Name(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CCCN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H32N6O6S2/c1-9-15-14(10(2)25-18(27)13-4-3-5-22-13)19(28)26(15)16(20(29)30)17(9)33-12-6-11(23-8-12)7-24-34(21,31)32/h9-15,22-24H,3-8H2,1-2H3,(H,25,27)(H,29,30)(H2,21,31,32)/t9-,10?,11+,12+,13+,14-,15-/m1/s1
InChIKeyJYUVWWNIAMSHJT-FURKMZJQSA-N
XLogP-1.73
TPSA182.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70906812
(4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170455108
(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
N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide
CID 155117966
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(2R)-2-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864724
(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
(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58219364
(4R,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767
(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R,5S)-5-[[(3-methylphenyl)sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25234018
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102062616
(4R,5S,6S)-3-[(3S,5S)-5-(2-amino-3-hydroxypropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864650
(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159164154

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348919) is (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)[C@@H]1CCCN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JYUVWWNIAMSHJT-FURKMZJQSA-N. The full InChI is InChI=1S/C20H32N6O6S2/c1-9-15-14(10(2)25-18(27)13-4-3-5-22-13)19(28)26(15)16(20(29)30)17(9)33-12-6-11(23-8-12)7-24-34(21,31)32/h9-15,22-24H,3-8H2,1-2H3,(H,25,27)(H,29,30)(H2,21,31,32)/t9-,10?,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 516.65 g/mol, XLogP of -1.73, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyl]-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).