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

C16H23N9O4S — CID 155099600

IUPAC(4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(N=C(N)N)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)[C@H]2[C@H]1C
InChIInChI=1S/C16H23N9O4S/c1-6-11-10(7(2)20-9(26)4-24-5-19-22-23-24)14(27)25(11)12(15(28)29)13(6)30-8(3)21-16(17)18/h5-8,10-11H,4H2,1-3H3,(H,20,26)(H,28,29)(H4,17,18,21)/t6-,7-,8?,10-,11-/m1/s1
InChIKeyYZERPMBPLFYGGG-JYKNVIBQSA-N
MW437.49 g/mol
LogP-1.70
Rot. Bonds8

About (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155099600) has the molecular formula C16H23N9O4S and a molecular weight of 437.49 g/mol. Its IUPAC name is (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155099600
Molecular FormulaC16H23N9O4S
Molecular Weight437.49 g/mol
Exact Mass437.16
IUPAC Name(4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(N=C(N)N)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)[C@H]2[C@H]1C
InChIInChI=1S/C16H23N9O4S/c1-6-11-10(7(2)20-9(26)4-24-5-19-22-23-24)14(27)25(11)12(15(28)29)13(6)30-8(3)21-16(17)18/h5-8,10-11H,4H2,1-3H3,(H,20,26)(H,28,29)(H4,17,18,21)/t6-,7-,8?,10-,11-/m1/s1
InChIKeyYZERPMBPLFYGGG-JYKNVIBQSA-N
XLogP-1.70
TPSA194.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
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,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-(diaminomethylideneamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155099427
(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118128
(4R,5S,6R)-3-[(3S,5S)-5-[4-(3-aminopropanoyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349266
(4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118351
(4R,5S,6R)-3-[5-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118323
(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349064
(4R,5R,6R)-3-[(3S,5S)-5-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117576
(4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349235
(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118049
(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517479
(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117561
(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348850

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155099600) is (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(N=C(N)N)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)[C@H]2[C@H]1C.
What is the InChIKey of (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YZERPMBPLFYGGG-JYKNVIBQSA-N. The full InChI is InChI=1S/C16H23N9O4S/c1-6-11-10(7(2)20-9(26)4-24-5-19-22-23-24)14(27)25(11)12(15(28)29)13(6)30-8(3)21-16(17)18/h5-8,10-11H,4H2,1-3H3,(H,20,26)(H,28,29)(H4,17,18,21)/t6-,7-,8?,10-,11-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of -1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[1-(diaminomethylideneamino)ethylsulfanyl]-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155099600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).