(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C24H36F2N2O7 — CID 159137801

IUPAC(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C24H36F2N2O7/c1-22(2,3)35-21(34)27-16-7-5-4-6-8-24(25,26)11-14-10-23(14,20(32)33)12-18(30)17-9-15(29)13-28(17)19(16)31/h14-17,29H,4-13H2,1-3H3,(H,27,34)(H,32,33)/t14-,15+,16-,17-,23+/m0/s1
InChIKeyRPFUYGSFUKWIJQ-DAWKRRPCSA-N
MW502.56 g/mol
LogP2.88
Rot. Bonds2

About (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 159137801) has the molecular formula C24H36F2N2O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID159137801
Molecular FormulaC24H36F2N2O7
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Name(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C24H36F2N2O7/c1-22(2,3)35-21(34)27-16-7-5-4-6-8-24(25,26)11-14-10-23(14,20(32)33)12-18(30)17-9-15(29)13-28(17)19(16)31/h14-17,29H,4-13H2,1-3H3,(H,27,34)(H,32,33)/t14-,15+,16-,17-,23+/m0/s1
InChIKeyRPFUYGSFUKWIJQ-DAWKRRPCSA-N
XLogP2.88
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 159137801) is (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is RPFUYGSFUKWIJQ-DAWKRRPCSA-N. The full InChI is InChI=1S/C24H36F2N2O7/c1-22(2,3)35-21(34)27-16-7-5-4-6-8-24(25,26)11-14-10-23(14,20(32)33)12-18(30)17-9-15(29)13-28(17)19(16)31/h14-17,29H,4-13H2,1-3H3,(H,27,34)(H,32,33)/t14-,15+,16-,17-,23+/m0/s1.
What are the key properties of (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 159137801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).