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

C20H30N4O4S — CID 156521545

IUPAC(4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCN(CC4CCC(N)=NC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H30N4O4S/c1-10-16-15(11(2)25)19(26)24(16)17(20(27)28)18(10)29-13-5-6-23(9-13)8-12-3-4-14(21)22-7-12/h10-13,15-16,25H,3-9H2,1-2H3,(H2,21,22)(H,27,28)/t10-,11-,12?,13-,15-,16-/m1/s1
InChIKeyWRDJKDAIKGKZJJ-LEFXFEQCSA-N
MW422.55 g/mol
LogP0.71
Rot. Bonds6

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

(4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 156521545) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID156521545
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCN(CC4CCC(N)=NC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H30N4O4S/c1-10-16-15(11(2)25)19(26)24(16)17(20(27)28)18(10)29-13-5-6-23(9-13)8-12-3-4-14(21)22-7-12/h10-13,15-16,25H,3-9H2,1-2H3,(H2,21,22)(H,27,28)/t10-,11-,12?,13-,15-,16-/m1/s1
InChIKeyWRDJKDAIKGKZJJ-LEFXFEQCSA-N
XLogP0.71
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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,6S)-3-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 158174246
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-1-[[4-(methylaminomethyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 148655352
(4R,5S,6S)-3-[(3R)-1-butylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160708063
(4R,5S,6S)-3-[(3R)-1-hexylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159198267
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25254539
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 156521545) is (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCN(CC4CCC(N)=NC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WRDJKDAIKGKZJJ-LEFXFEQCSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-10-16-15(11(2)25)19(26)24(16)17(20(27)28)18(10)29-13-5-6-23(9-13)8-12-3-4-14(21)22-7-12/h10-13,15-16,25H,3-9H2,1-2H3,(H2,21,22)(H,27,28)/t10-,11-,12?,13-,15-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3R)-1-[(6-amino-2,3,4,5-tetrahydropyridin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 156521545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).