(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

C23H37N3O4S — CID 148655352

IUPAC(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
SMILESCNCC1CCC(CN2CC[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)CC1
InChIInChI=1S/C23H37N3O4S/c1-13-19-18(14(2)27)22(28)26(19)20(23(29)30)21(13)31-17-8-9-25(12-17)11-16-6-4-15(5-7-16)10-24-3/h13-19,24,27H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15?,16?,17-,18-,19-/m1/s1
InChIKeyNMSHTIPUDBLDKZ-ZWOJXWAISA-N
MW451.63 g/mol
LogP1.97
Rot. Bonds8

About (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

(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 (PubChem CID 148655352) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148655352
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC Name(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
SMILESCNCC1CCC(CN2CC[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)CC1
InChIInChI=1S/C23H37N3O4S/c1-13-19-18(14(2)27)22(28)26(19)20(23(29)30)21(13)31-17-8-9-25(12-17)11-16-6-4-15(5-7-16)10-24-3/h13-19,24,27H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15?,16?,17-,18-,19-/m1/s1
InChIKeyNMSHTIPUDBLDKZ-ZWOJXWAISA-N
XLogP1.97
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 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,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)-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
(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-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67588804
(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
(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-(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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde
CID 161378882
(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)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5S)-5-[(1R)-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 66957845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC1CCC(CN2CC[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)CC1.
What is the InChIKey of (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?
The InChIKey is NMSHTIPUDBLDKZ-ZWOJXWAISA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-13-19-18(14(2)27)22(28)26(19)20(23(29)30)21(13)31-17-8-9-25(12-17)11-16-6-4-15(5-7-16)10-24-3/h13-19,24,27H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15?,16?,17-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.63 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148655352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).