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

C18H28N4O5S2 — CID 154479560

IUPAC(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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]1C(S[C@@H]2CN[C@H](CSCCNC(N)=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChIInChI=1S/C18H28N4O5S2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26)15(8)29-11-5-10(21-6-11)7-28-4-3-20-18(19)27/h8-13,21,23H,3-7H2,1-2H3,(H,25,26)(H3,19,20,27)/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyJYJPVZDRKIRIDQ-LIBFEPKXSA-N
MW444.58 g/mol
LogP0.01
Rot. Bonds9

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

(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 154479560) has the molecular formula C18H28N4O5S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154479560
Molecular FormulaC18H28N4O5S2
Molecular Weight444.58 g/mol
Exact Mass444.15
IUPAC Name(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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]1C(S[C@@H]2CN[C@H](CSCCNC(N)=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChIInChI=1S/C18H28N4O5S2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26)15(8)29-11-5-10(21-6-11)7-28-4-3-20-18(19)27/h8-13,21,23H,3-7H2,1-2H3,(H,25,26)(H3,19,20,27)/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyJYJPVZDRKIRIDQ-LIBFEPKXSA-N
XLogP0.01
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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

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)-3-[(3S,5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10791117
(4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59969698
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[3-(2-hydroxyethylamino)-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154423353
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22873955
(4R,6S)-3-[(3S,5S)-5-(2,3-dihydroxypropylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10836496
(4R,6S)-3-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10670922
(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)-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,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)-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,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,6S)-3-[(3S,5R)-5-[(5-carbamoylpyrrolidin-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 18657743

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154479560) is (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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]1C(S[C@@H]2CN[C@H](CSCCNC(N)=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.
What is the InChIKey of (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 JYJPVZDRKIRIDQ-LIBFEPKXSA-N. The full InChI is InChI=1S/C18H28N4O5S2/c1-8-13-12(9(2)23)16(24)22(13)14(17(25)26)15(8)29-11-5-10(21-6-11)7-28-4-3-20-18(19)27/h8-13,21,23H,3-7H2,1-2H3,(H,25,26)(H3,19,20,27)/t8-,9+,10-,11-,12+,13+/m0/s1.
What are the key properties of (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 444.58 g/mol, XLogP of 0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-3-[(3S,5S)-5-[2-(carbamoylamino)ethylsulfanylmethyl]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 154479560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).