(2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H26N4O7S — CID 46936797

About (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 46936797) has the molecular formula C17H26N4O7S and a molecular weight of 430.48 g/mol. Its IUPAC name is (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 46936797
• Molecular Formula: C17H26N4O7S
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.15
• IUPAC Name: (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)N2[C@@H]1C(=O)O
• InChI: InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/t8-,11-,12-,14+/m1/s1
• InChIKey: LDJWRKFRKCXUDO-PBFTVQBMSA-N
• XLogP: -1.29
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 46936797) is (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)N2[C@@H]1C(=O)O.

What is the InChIKey of (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LDJWRKFRKCXUDO-PBFTVQBMSA-N. The full InChI is InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/t8-,11-,12-,14+/m1/s1.

What are the key properties of (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of -1.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 46936797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).