(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid

C25H38N4O6 — CID 67319689

IUPAC(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@H]1COCC=CCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1
InChIInChI=1S/C25H38N4O6/c1-17(2)22-16-34-13-5-6-14-35-19-10-8-18(9-11-19)15-21(23(30)27-22)29-25(33)28-20(24(31)32)7-3-4-12-26/h5-6,8-11,17,20-22H,3-4,7,12-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m0/s1
InChIKeyDWGPZJBQYFUONC-BHDDXSALSA-N
MW490.60 g/mol
LogP1.59
Rot. Bonds8

About (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid (PubChem CID 67319689) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid
PubChem CID67319689
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@H]1COCC=CCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1
InChIInChI=1S/C25H38N4O6/c1-17(2)22-16-34-13-5-6-14-35-19-10-8-18(9-11-19)15-21(23(30)27-22)29-25(33)28-20(24(31)32)7-3-4-12-26/h5-6,8-11,17,20-22H,3-4,7,12-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m0/s1
InChIKeyDWGPZJBQYFUONC-BHDDXSALSA-N
XLogP1.59
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid (CID 67319689) is (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid is CC(C)[C@H]1COCC=CCOc2ccc(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)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid?
The InChIKey is DWGPZJBQYFUONC-BHDDXSALSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-17(2)22-16-34-13-5-6-14-35-19-10-8-18(9-11-19)15-21(23(30)27-22)29-25(33)28-20(24(31)32)7-3-4-12-26/h5-6,8-11,17,20-22H,3-4,7,12-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t20-,21+,22+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid has a molecular weight of 490.60 g/mol, XLogP of 1.59, 8 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)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 67319689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).