6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

C35H56N4O10 — CID 90120481

IUPAC6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@H]1COCC(O)CCOc2ccc(cc2)C[C@@H](NC(=O)NC(CCCCN(C(=O)OC(C)(C)C)C(=O)C(C)(C)C)C(=O)O)C(=O)N1
InChIInChI=1S/C35H56N4O10/c1-22(2)28-21-47-20-24(40)16-18-48-25-14-12-23(13-15-25)19-27(29(41)36-28)38-32(45)37-26(30(42)43)11-9-10-17-39(31(44)34(3,4)5)33(46)49-35(6,7)8/h12-15,22,24,26-28,40H,9-11,16-21H2,1-8H3,(H,36,41)(H,42,43)(H2,37,38,45)/t24?,26?,27-,28-/m1/s1
InChIKeyLSKNFTYJSYRNFS-MXBPMEMGSA-N
MW692.85 g/mol
LogP3.63
Rot. Bonds9

About 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (PubChem CID 90120481) has the molecular formula C35H56N4O10 and a molecular weight of 692.85 g/mol. Its IUPAC name is 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
PubChem CID90120481
Molecular FormulaC35H56N4O10
Molecular Weight692.85 g/mol
Exact Mass692.40
IUPAC Name6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@H]1COCC(O)CCOc2ccc(cc2)C[C@@H](NC(=O)NC(CCCCN(C(=O)OC(C)(C)C)C(=O)C(C)(C)C)C(=O)O)C(=O)N1
InChIInChI=1S/C35H56N4O10/c1-22(2)28-21-47-20-24(40)16-18-48-25-14-12-23(13-15-25)19-27(29(41)36-28)38-32(45)37-26(30(42)43)11-9-10-17-39(31(44)34(3,4)5)33(46)49-35(6,7)8/h12-15,22,24,26-28,40H,9-11,16-21H2,1-8H3,(H,36,41)(H,42,43)(H2,37,38,45)/t24?,26?,27-,28-/m1/s1
InChIKeyLSKNFTYJSYRNFS-MXBPMEMGSA-N
XLogP3.63
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.85
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (CID 90120481) is 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-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 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is CC(C)[C@H]1COCC(O)CCOc2ccc(cc2)C[C@@H](NC(=O)NC(CCCCN(C(=O)OC(C)(C)C)C(=O)C(C)(C)C)C(=O)O)C(=O)N1.
What is the InChIKey of 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The InChIKey is LSKNFTYJSYRNFS-MXBPMEMGSA-N. The full InChI is InChI=1S/C35H56N4O10/c1-22(2)28-21-47-20-24(40)16-18-48-25-14-12-23(13-15-25)19-27(29(41)36-28)38-32(45)37-26(30(42)43)11-9-10-17-39(31(44)34(3,4)5)33(46)49-35(6,7)8/h12-15,22,24,26-28,40H,9-11,16-21H2,1-8H3,(H,36,41)(H,42,43)(H2,37,38,45)/t24?,26?,27-,28-/m1/s1.
What are the key properties of 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid has a molecular weight of 692.85 g/mol, XLogP of 3.63, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-dimethylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 90120481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).