(2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

C23H36N4O6 — CID 44544422

About (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (PubChem CID 44544422) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
• PubChem CID: 44544422
• Molecular Formula: C23H36N4O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.26
• IUPAC Name: (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
• SMILES: C[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1
• InChI: InChI=1S/C23H36N4O6/c1-16-15-32-12-4-5-13-33-18-9-7-17(8-10-18)14-20(21(28)25-16)27-23(31)26-19(22(29)30)6-2-3-11-24/h7-10,16,19-20H,2-6,11-15,24H2,1H3,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,19-,20+/m0/s1
• InChIKey: YWCJFURUASFZHP-FFZOFVMBSA-N
• XLogP: 1.17
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (CID 44544422) is (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is C[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1.

What is the InChIKey of (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?

The InChIKey is YWCJFURUASFZHP-FFZOFVMBSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-16-15-32-12-4-5-13-33-18-9-7-17(8-10-18)14-20(21(28)25-16)27-23(31)26-19(22(29)30)6-2-3-11-24/h7-10,16,19-20H,2-6,11-15,24H2,1H3,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,19-,20+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?

(2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid has a molecular weight of 464.56 g/mol, XLogP of 1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 44544422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).