(4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H26N6O4S — CID 22877716

About (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22877716) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22877716
• Molecular Formula: C18H26N6O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.17
• IUPAC Name: (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cn(C)nn3)[C@H](CCCC/N=C/N)[C@H]12
• InChI: InChI=1S/C18H26N6O4S/c1-10(25)13-14-12(5-3-4-6-20-9-19)16(15(18(27)28)24(14)17(13)26)29-8-11-7-23(2)22-21-11/h7,9-10,12-14,25H,3-6,8H2,1-2H3,(H2,19,20)(H,27,28)/t10-,12-,13-,14-/m1/s1
• InChIKey: XLACIYHSPPFQAI-FMKGYKFTSA-N
• XLogP: 0.34
• TPSA: 146.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22877716) is (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-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(SCc3cn(C)nn3)[C@H](CCCC/N=C/N)[C@H]12.

What is the InChIKey of (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XLACIYHSPPFQAI-FMKGYKFTSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-10(25)13-14-12(5-3-4-6-20-9-19)16(15(18(27)28)24(14)17(13)26)29-8-11-7-23(2)22-21-11/h7,9-10,12-14,25H,3-6,8H2,1-2H3,(H2,19,20)(H,27,28)/t10-,12-,13-,14-/m1/s1.

What are the key properties of (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 0.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-4-[4-(aminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-3-[(1-methyltriazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).