(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H20N4O7S2 — CID 22793576

About (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22793576) has the molecular formula C16H20N4O7S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22793576
• Molecular Formula: C16H20N4O7S2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.08
• IUPAC Name: (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSC#N)CS[C@H]21
• InChI: InChI=1S/C16H20N4O7S2/c1-27-16(19-10(21)4-2-3-9(18)12(22)23)14(26)20-11(13(24)25)8(5-28-7-17)6-29-15(16)20/h9,15H,2-6,18H2,1H3,(H,19,21)(H,22,23)(H,24,25)/t9?,15-,16-/m0/s1
• InChIKey: AHRFFWBLMAVHSA-OMUNZSLLSA-N
• XLogP: -0.50
• TPSA: 183.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22793576) is (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSC#N)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AHRFFWBLMAVHSA-OMUNZSLLSA-N. The full InChI is InChI=1S/C16H20N4O7S2/c1-27-16(19-10(21)4-2-3-9(18)12(22)23)14(26)20-11(13(24)25)8(5-28-7-17)6-29-15(16)20/h9,15H,2-6,18H2,1H3,(H,19,21)(H,22,23)(H,24,25)/t9?,15-,16-/m0/s1.

What are the key properties of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of -0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-3-(thiocyanatomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22793576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).