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

C15H19N7O5S2 — CID 42629005

IUPAC(4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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(Sc3nc(NC(=O)CN=C(N)N)ns3)[C@H](C)[C@H]12
InChIInChI=1S/C15H19N7O5S2/c1-4-8-7(5(2)23)11(25)22(8)9(12(26)27)10(4)28-15-20-14(21-29-15)19-6(24)3-18-13(16)17/h4-5,7-8,23H,3H2,1-2H3,(H,26,27)(H4,16,17,18)(H,19,21,24)/t4-,5-,7-,8-/m1/s1
InChIKeyWEWCMAYAQCUGAQ-SJNFNFGESA-N
MW441.50 g/mol
LogP-1.00
Rot. Bonds7

About (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 42629005) has the molecular formula C15H19N7O5S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID42629005
Molecular FormulaC15H19N7O5S2
Molecular Weight441.50 g/mol
Exact Mass441.09
IUPAC Name(4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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(Sc3nc(NC(=O)CN=C(N)N)ns3)[C@H](C)[C@H]12
InChIInChI=1S/C15H19N7O5S2/c1-4-8-7(5(2)23)11(25)22(8)9(12(26)27)10(4)28-15-20-14(21-29-15)19-6(24)3-18-13(16)17/h4-5,7-8,23H,3H2,1-2H3,(H,26,27)(H4,16,17,18)(H,19,21,24)/t4-,5-,7-,8-/m1/s1
InChIKeyWEWCMAYAQCUGAQ-SJNFNFGESA-N
XLogP-1.00
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[4-[(3-carboxyphenyl)carbamoyl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54760686
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54761236
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-(1-methyl-2,5-dihydropyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11080042
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58781964
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[4-[(3S)-pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11143737
(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15894416
(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-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11059873
(4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10863342
6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10274792

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 42629005) is (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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(Sc3nc(NC(=O)CN=C(N)N)ns3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WEWCMAYAQCUGAQ-SJNFNFGESA-N. The full InChI is InChI=1S/C15H19N7O5S2/c1-4-8-7(5(2)23)11(25)22(8)9(12(26)27)10(4)28-15-20-14(21-29-15)19-6(24)3-18-13(16)17/h4-5,7-8,23H,3H2,1-2H3,(H,26,27)(H4,16,17,18)(H,19,21,24)/t4-,5-,7-,8-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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 441.50 g/mol, XLogP of -1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-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 42629005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).